Information card for entry 2239944

Structure parameters

• Chemical name: 4-Acetylphenyl 3-methylbenzoate
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: Cc1cccc(c1)C(=O)Oc1ccc(cc1)C(=O)C
• Title of publication: Crystal structure of 4-acetylphenyl 3-methylbenzoate
• Authors of publication: Mani, Karthik Ananth; Viswanathan, Vijayan; Narasimhan, S.; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1060
• a: 8.7167 ± 0.0003 Å
• b: 9.8521 ± 0.0003 Å
• c: 15.4938 ± 0.0004 Å
• α: 90°
• β: 95.149 ± 0.002°
• γ: 90°
• Cell volume: 1325.2 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes