Information card for entry 2212646

Structure parameters

• Chemical name: N-(3-Chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enamide
• Formula: C17 H12 Cl N3 O5
• Calculated formula: C17 H12 Cl N3 O5
• SMILES: Clc1cc(NC(=O)/C(=C/c2c(N(=O)=O)c(OC)c(O)cc2)C#N)ccc1
• Title of publication: <i>N</i>-(3-Chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enamide
• Authors of publication: Xian-Ming Zheng; Wei-Xiao Hu; Feng Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1317 - o1318
• a: 8.166 ± 0.003 Å
• b: 10.32 ± 0.004 Å
• c: 10.696 ± 0.004 Å
• α: 99.04 ± 0.005°
• β: 108.302 ± 0.005°
• γ: 102.979 ± 0.005°
• Cell volume: 808.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2412
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes