Information card for entry 2238596

Structure parameters

• Chemical name: 2-(2-Methylbenzoyl)benzoic acid
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: OC(=O)c1ccccc1C(=O)c1ccccc1C
• Title of publication: 2-(2-Methylbenzoyl)benzoic acid: catemeric hydrogen bonding in a γ-keto acid
• Authors of publication: Platosz, Natalia A.; Lalancette, Roger A.; Thompson, Hugh W.; Newman, Jacob M.; Schachter, Ari
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1547 - o1548
• a: 10.745 ± 0.0002 Å
• b: 10.1737 ± 0.0002 Å
• c: 21.6588 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2367.66 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No