Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate
Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxa...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Heinemann, Frank W. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
1995 |
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| Anmerkung: |
© Plenum Publishing Corporation 1995 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of chemical crystallography - Kluwer Academic Publishers-Plenum Publishers, 1994, 25(1995), 5 vom: Mai, Seite 237-240 |
|---|---|
| Übergeordnetes Werk: |
volume:25 ; year:1995 ; number:5 ; month:05 ; pages:237-240 |
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| DOI / URN: |
10.1007/BF01665176 |
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OLC2036697380 |
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| 520 | |a Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. | ||
| 700 | 1 | |a Dölling, Wolfgang |4 aut | |
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| 700 | 1 | |a Hartung, Helmut |4 aut | |
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10.1007/BF01665176 doi (DE-627)OLC2036697380 (DE-He213)BF01665176-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Heinemann, Frank W. verfasserin aut Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate 1995 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Plenum Publishing Corporation 1995 Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. Dölling, Wolfgang aut Gildenast, Thomas aut Hartung, Helmut aut Enthalten in Journal of chemical crystallography Kluwer Academic Publishers-Plenum Publishers, 1994 25(1995), 5 vom: Mai, Seite 237-240 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:25 year:1995 number:5 month:05 pages:237-240 https://doi.org/10.1007/BF01665176 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 AR 25 1995 5 05 237-240 |
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10.1007/BF01665176 doi (DE-627)OLC2036697380 (DE-He213)BF01665176-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Heinemann, Frank W. verfasserin aut Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate 1995 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Plenum Publishing Corporation 1995 Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. Dölling, Wolfgang aut Gildenast, Thomas aut Hartung, Helmut aut Enthalten in Journal of chemical crystallography Kluwer Academic Publishers-Plenum Publishers, 1994 25(1995), 5 vom: Mai, Seite 237-240 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:25 year:1995 number:5 month:05 pages:237-240 https://doi.org/10.1007/BF01665176 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_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 AR 25 1995 5 05 237-240 |
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10.1007/BF01665176 doi (DE-627)OLC2036697380 (DE-He213)BF01665176-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Heinemann, Frank W. verfasserin aut Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate 1995 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Plenum Publishing Corporation 1995 Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. Dölling, Wolfgang aut Gildenast, Thomas aut Hartung, Helmut aut Enthalten in Journal of chemical crystallography Kluwer Academic Publishers-Plenum Publishers, 1994 25(1995), 5 vom: Mai, Seite 237-240 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:25 year:1995 number:5 month:05 pages:237-240 https://doi.org/10.1007/BF01665176 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 AR 25 1995 5 05 237-240 |
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10.1007/BF01665176 doi (DE-627)OLC2036697380 (DE-He213)BF01665176-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Heinemann, Frank W. verfasserin aut Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate 1995 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Plenum Publishing Corporation 1995 Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. Dölling, Wolfgang aut Gildenast, Thomas aut Hartung, Helmut aut Enthalten in Journal of chemical crystallography Kluwer Academic Publishers-Plenum Publishers, 1994 25(1995), 5 vom: Mai, Seite 237-240 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:25 year:1995 number:5 month:05 pages:237-240 https://doi.org/10.1007/BF01665176 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_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 AR 25 1995 5 05 237-240 |
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10.1007/BF01665176 doi (DE-627)OLC2036697380 (DE-He213)BF01665176-p DE-627 ger DE-627 rakwb eng 540 VZ 13 ssgn Heinemann, Frank W. verfasserin aut Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate 1995 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Plenum Publishing Corporation 1995 Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. Dölling, Wolfgang aut Gildenast, Thomas aut Hartung, Helmut aut Enthalten in Journal of chemical crystallography Kluwer Academic Publishers-Plenum Publishers, 1994 25(1995), 5 vom: Mai, Seite 237-240 (DE-627)182237877 (DE-600)1189288-2 (DE-576)039053679 1074-1542 nnns volume:25 year:1995 number:5 month:05 pages:237-240 https://doi.org/10.1007/BF01665176 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 AR 25 1995 5 05 237-240 |
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crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate |
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Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate |
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Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. © Plenum Publishing Corporation 1995 |
| abstractGer |
Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. © Plenum Publishing Corporation 1995 |
| abstract_unstemmed |
Abstract The title compound $ C_{13} $$ H_{13} $$ NO_{3} $$ S_{2} $ crystallizes in the triclinic space group$$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths. © Plenum Publishing Corporation 1995 |
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| container_issue |
5 |
| title_short |
Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate |
| url |
https://doi.org/10.1007/BF01665176 |
| remote_bool |
false |
| author2 |
Dölling, Wolfgang Gildenast, Thomas Hartung, Helmut |
| author2Str |
Dölling, Wolfgang Gildenast, Thomas Hartung, Helmut |
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182237877 |
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| doi_str |
10.1007/BF01665176 |
| up_date |
2024-07-04T03:58:53.579Z |
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7.399624 |