Information card for entry 2217290

Structure parameters

• Chemical name: Ethyl 3-benzoyl-2-hydroxyprop-2-enoate
• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: O=C(c1ccccc1)/C=C(\O)C(=O)OCC
• Title of publication: Ethyl 3-benzoyl-2-hydroxyprop-2-enoate
• Authors of publication: Jian Wang; Wen Zhou; Wen-Gui Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o15 - o15
• a: 9.872 ± 0.004 Å
• b: 13.498 ± 0.005 Å
• c: 8.843 ± 0.003 Å
• α: 90°
• β: 105.464 ± 0.006°
• γ: 90°
• Cell volume: 1135.7 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes