Information card for entry 2008793

Structure parameters

• Chemical name: 2-(4-Methylbenzoyl)benzoic acid
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: C(=O)(c1ccc(C)cc1)c1c(C(=O)O)cccc1
• Title of publication: 2-(p-Toluoyl)benzoic acid
• Authors of publication: Degen, Alexander; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1306 - 1308
• a: 11.124 ± 0.002 Å
• b: 14.78 ± 0.003 Å
• c: 7.129 ± 0.001 Å
• α: 90°
• β: 93.17 ± 0.03°
• γ: 90°
• Cell volume: 1170.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes