Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate
Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffra...
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| Autor*in: |
Subashini, Annamalai [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2011 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media, LLC 2011 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of chemical crystallography - Springer US, 1994, 41(2011), 7 vom: 22. Feb., Seite 976-979 |
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| Übergeordnetes Werk: |
volume:41 ; year:2011 ; number:7 ; day:22 ; month:02 ; pages:976-979 |
| Links: |
|---|
| DOI / URN: |
10.1007/s10870-011-0028-4 |
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| Katalog-ID: |
OLC2036721818 |
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| 520 | |a Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. | ||
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| 700 | 1 | |a Bocelli, Gabriele |4 aut | |
| 700 | 1 | |a Cantoni, Andrea |4 aut | |
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10.1007/s10870-011-0028-4 doi (DE-627)OLC2036721818 (DE-He213)s10870-011-0028-4-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Subashini, Annamalai verfasserin aut Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. Fork-like interactions Crystal engineering Hydrogen bonding DADA array Muthiah, P. Thomas aut Bocelli, Gabriele aut Cantoni, Andrea aut Enthalten in Journal of chemical crystallography Springer US, 1994 41(2011), 7 vom: 22. Feb., Seite 976-979 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:41 year:2011 number:7 day:22 month:02 pages:976-979 https://doi.org/10.1007/s10870-011-0028-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_70 GBV_ILN_2027 GBV_ILN_4012 AR 41 2011 7 22 02 976-979 |
| spelling |
10.1007/s10870-011-0028-4 doi (DE-627)OLC2036721818 (DE-He213)s10870-011-0028-4-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Subashini, Annamalai verfasserin aut Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. Fork-like interactions Crystal engineering Hydrogen bonding DADA array Muthiah, P. Thomas aut Bocelli, Gabriele aut Cantoni, Andrea aut Enthalten in Journal of chemical crystallography Springer US, 1994 41(2011), 7 vom: 22. Feb., Seite 976-979 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:41 year:2011 number:7 day:22 month:02 pages:976-979 https://doi.org/10.1007/s10870-011-0028-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_70 GBV_ILN_2027 GBV_ILN_4012 AR 41 2011 7 22 02 976-979 |
| allfields_unstemmed |
10.1007/s10870-011-0028-4 doi (DE-627)OLC2036721818 (DE-He213)s10870-011-0028-4-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Subashini, Annamalai verfasserin aut Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. Fork-like interactions Crystal engineering Hydrogen bonding DADA array Muthiah, P. Thomas aut Bocelli, Gabriele aut Cantoni, Andrea aut Enthalten in Journal of chemical crystallography Springer US, 1994 41(2011), 7 vom: 22. Feb., Seite 976-979 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:41 year:2011 number:7 day:22 month:02 pages:976-979 https://doi.org/10.1007/s10870-011-0028-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_70 GBV_ILN_2027 GBV_ILN_4012 AR 41 2011 7 22 02 976-979 |
| allfieldsGer |
10.1007/s10870-011-0028-4 doi (DE-627)OLC2036721818 (DE-He213)s10870-011-0028-4-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Subashini, Annamalai verfasserin aut Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. Fork-like interactions Crystal engineering Hydrogen bonding DADA array Muthiah, P. Thomas aut Bocelli, Gabriele aut Cantoni, Andrea aut Enthalten in Journal of chemical crystallography Springer US, 1994 41(2011), 7 vom: 22. Feb., Seite 976-979 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:41 year:2011 number:7 day:22 month:02 pages:976-979 https://doi.org/10.1007/s10870-011-0028-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_70 GBV_ILN_2027 GBV_ILN_4012 AR 41 2011 7 22 02 976-979 |
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10.1007/s10870-011-0028-4 doi (DE-627)OLC2036721818 (DE-He213)s10870-011-0028-4-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Subashini, Annamalai verfasserin aut Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. Fork-like interactions Crystal engineering Hydrogen bonding DADA array Muthiah, P. Thomas aut Bocelli, Gabriele aut Cantoni, Andrea aut Enthalten in Journal of chemical crystallography Springer US, 1994 41(2011), 7 vom: 22. Feb., Seite 976-979 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:41 year:2011 number:7 day:22 month:02 pages:976-979 https://doi.org/10.1007/s10870-011-0028-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_70 GBV_ILN_2027 GBV_ILN_4012 AR 41 2011 7 22 02 976-979 |
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Enthalten in Journal of chemical crystallography 41(2011), 7 vom: 22. Feb., Seite 976-979 volume:41 year:2011 number:7 day:22 month:02 pages:976-979 |
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The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. 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Subashini, Annamalai |
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Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate |
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Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate |
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hydrogen bonding patterns in trimethoprimium cinnamate 1.52 hydrate |
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Hydrogen Bonding Patterns in Trimethoprimium Cinnamate 1.52 Hydrate |
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Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. © Springer Science+Business Media, LLC 2011 |
| abstractGer |
Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. © Springer Science+Business Media, LLC 2011 |
| abstract_unstemmed |
Abstract In the title compound, [$ C_{14} $$ H_{19} $$ N_{4} $$ O_{3} $+, $ C_{9} $$ H_{5} $ $ O_{2} $−, $ H_{2} $O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) Å, b = 10.339(3) Å, c = 13.486(8) Å, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) $ Å^{3} $, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). Graphical Abstract The protonated trimethoprim cation interacts with the cinnamate anion through a pair of N-H…O hydrogen bonds, generating the R22(8) ring motif.. © Springer Science+Business Media, LLC 2011 |
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