Information card for entry 2236271

Structure parameters

• Chemical name: 3-(Phenylcarbamoyl)acrylic acid
• Formula: C10 H9 N O3
• Calculated formula: C10 H9 N O3
• SMILES: OC(=O)/C=C\C(=O)Nc1ccccc1
• Title of publication: 3-(Phenylcarbamoyl)acrylic acid
• Authors of publication: Jin, Shouwen; Huang, Yanfei; Wei, Shuaishuai; Zhou, Yong; Zhou, Yingping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2736
• a: 7.2396 ± 0.0008 Å
• b: 10.5918 ± 0.0011 Å
• c: 11.7718 ± 0.0015 Å
• α: 90°
• β: 99.122 ± 0.001°
• γ: 90°
• Cell volume: 891.25 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes