Information card for entry 2005183

Structure parameters

• Formula: C14 H12 N2 O3 S
• Calculated formula: C14 H12 N2 O3 S
• SMILES: CCOC(=O)/C(=C1\SCC(=O)N1c1ccccc1)C#N
• Title of publication: Ethyl Cyano(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetate
• Authors of publication: Pomés Hernández, R.; Duque Rodríguez, J.; Novoa de Armas, H.; Toscano, R. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1731 - 1733
• a: 9.811 ± 0.003 Å
• b: 12.845 ± 0.002 Å
• c: 22.107 ± 0.003 Å
• α: 90°
• β: 96.65 ± 0.03°
• γ: 90°
• Cell volume: 2767.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.114
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No