Information card for entry 2204988

Structure parameters

• Common name: α-Cyano-4-hydroxy-cinnamic acid
• Chemical name: 2-Cyano-3-(4-hydroxyphenyl)propenoic acid
• Formula: C10 H7 N O3
• Calculated formula: C10 H7 N O3
• SMILES: C(=O)(C(=C/c1ccc(cc1)O)/C#N)O
• Title of publication: 2-Cyano-3-(4-hydroxyphenyl)propenoic acid
• Authors of publication: Qian, Hui-Fen; Huang, Wei; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o370 - o372
• a: 5.839 ± 0.002 Å
• b: 9.498 ± 0.003 Å
• c: 15.663 ± 0.005 Å
• α: 90°
• β: 92.76 ± 0.02°
• γ: 90°
• Cell volume: 867.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes