Information card for entry 2232756

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-2-oxoethyl 4-methylbenzoate
• Formula: C16 H13 Br O3
• Calculated formula: C16 H13 Br O3
• SMILES: Brc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)C
• Title of publication: 2-(4-Bromophenyl)-2-oxoethyl 4-methylbenzoate
• Authors of publication: Fun, Hoong-Kun; Shahani, Tara; Garudachari, B.; Isloor, Arun M.; Satyanarayan, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3154
• a: 5.8368 ± 0.0002 Å
• b: 8.3438 ± 0.0003 Å
• c: 27.9684 ± 0.0008 Å
• α: 90°
• β: 95.177 ± 0.001°
• γ: 90°
• Cell volume: 1356.54 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes