Information card for entry 2000086

Structure parameters

• Chemical name: 3-(4-nitrobenzoyl)-4-thiazolidinecarboxylic acid ethyl ester
• Formula: C13 H14 N2 O5 S
• Calculated formula: C13 H14 N2 O5 S
• SMILES: CCOC([C@@H]1CSCN1C(c1ccc(cc1)N(=O)=O)=O)=O
• Title of publication: Structure of 3-(4-nitrobenzoyl)-4-thiazolidinecarboxylic acid ethyl ester
• Authors of publication: Averbuch-Pouchot, M. T.; Durif, A.; Pera, M. H.; Hamri, A.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1990
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 299 - 301
• a: 5.607 ± 0.005 Å
• b: 13.296 ± 0.005 Å
• c: 9.833 ± 0.008 Å
• α: 90°
• β: 90.67 ± 0.05°
• γ: 90°
• Cell volume: 733.007 ų
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.041
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No