Information card for entry 2231126

Structure parameters

• Chemical name: Methyl 2-(4-hydroxybenzoyl)benzoate
• Formula: C15 H12 O4
• Calculated formula: C15 H12 O4
• SMILES: O(C)C(=O)c1ccccc1C(=O)c1ccc(O)cc1
• Title of publication: Methyl 2-(4-hydroxybenzoyl)benzoate
• Authors of publication: Siddegowda, M. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Swamy, M. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1994
• a: 8.9017 ± 0.0012 Å
• b: 13.994 ± 0.0017 Å
• c: 10.0473 ± 0.0012 Å
• α: 90°
• β: 94.687 ± 0.012°
• γ: 90°
• Cell volume: 1247.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes