Information card for entry 2217030

Structure parameters

• Chemical name: Ethyl <i>(E)</i>-3-anilino-2-cyano-3-mercaptoacrylate
• Formula: C12 H12 N2 O2 S
• Calculated formula: C12 H12 N2 O2 S
• SMILES: S\C(=C(C(=O)OCC)/C#N)Nc1ccccc1
• Title of publication: Ethyl (<i>E</i>)-3-anilino-2-cyano-3-mercaptoacrylate
• Authors of publication: Yong-Qi Qin; Fang-Fang Jian; Ming-Na Jiang; Xiao-Yan Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o74 - o74
• a: 26.357 ± 0.005 Å
• b: 7.012 ± 0.0014 Å
• c: 16.234 ± 0.003 Å
• α: 90°
• β: 121.45 ± 0.03°
• γ: 90°
• Cell volume: 2559.5 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes