Information card for entry 2205123

Structure parameters

• Chemical name: 2-Cyano-3-(4-hydroxyphenyl)acrylic acid
• Formula: C10 H7 N O3
• Calculated formula: C10 H7 N O3
• SMILES: C(=C(/C(=O)O)C#N)\c1ccc(O)cc1
• Title of publication: 2-Cyano-3-(4-hydroxyphenyl)acrylic acid
• Authors of publication: Karas, Michael; Fournier, Isabelle; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o383 - o384
• a: 5.8182 ± 0.0005 Å
• b: 9.5061 ± 0.0007 Å
• c: 15.461 ± 0.001 Å
• α: 90°
• β: 93.89 ± 0.006°
• γ: 90°
• Cell volume: 853.15 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes