Information card for entry 2237556

Structure parameters

• Chemical name: 3-(2-Bromoacetyl)phenyl benzoate
• Formula: C15 H11 Br O3
• Calculated formula: C15 H11 Br O3
• SMILES: BrCC(=O)c1cc(OC(=O)c2ccccc2)ccc1
• Title of publication: 3-(2-Bromoacetyl)phenyl benzoate
• Authors of publication: Ambekar, Sachin P.; Devarajegowda, H. C.; ShylajaKumari, J.; Kumar, K. Mahesh; Kotresh, O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o322
• a: 12.5055 ± 0.0004 Å
• b: 5.4409 ± 0.0002 Å
• c: 19.5178 ± 0.0006 Å
• α: 90°
• β: 90.859 ± 0.002°
• γ: 90°
• Cell volume: 1327.86 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes