Information card for entry 2227097

Structure parameters

• Common name: cyclohex-2-enone
• Chemical name: Ethyl 4-(4-bromophenyl)-6-<i>r</i>-phenyl-2-oxocyclohex-3-ene-1-<i>t</i>- carboxylate
• Formula: C21 H19 Br O3
• Calculated formula: C21 H19 Br O3
• SMILES: Brc1ccc(C2=CC(=O)[C@H]([C@@H](C2)c2ccccc2)C(=O)OCC)cc1.Brc1ccc(C2=CC(=O)[C@@H]([C@H](C2)c2ccccc2)C(=O)OCC)cc1
• Title of publication: Ethyl 4-(4-bromophenyl)-6-<i>r</i>-phenyl-2-oxocyclohex-3-ene-1-<i>t</i>-carboxylate
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Yuvaraj, C.; Pandiarajan, K.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1896
• a: 11.0138 ± 0.0002 Å
• b: 13.8197 ± 0.0004 Å
• c: 12.1477 ± 0.0003 Å
• α: 90°
• β: 95.18 ± 0.002°
• γ: 90°
• Cell volume: 1841.42 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0558
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes