Information card for entry 2230730

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-2-oxoethyl 3-(trifluoromethyl)benzoate
• Formula: C16 H10 Cl F3 O3
• Calculated formula: C16 H10 Cl F3 O3
• SMILES: Clc1ccc(cc1)C(=O)COC(=O)c1cccc(c1)C(F)(F)F
• Title of publication: 2-(4-Chlorophenyl)-2-oxoethyl 3-(trifluoromethyl)benzoate
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Garudachari, B.; Isloor, Arun M.; Satyanarayan, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1597
• a: 14.3036 ± 0.0007 Å
• b: 12.1335 ± 0.0006 Å
• c: 8.5464 ± 0.0004 Å
• α: 90°
• β: 101.444 ± 0.001°
• γ: 90°
• Cell volume: 1453.76 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes