Information card for entry 2221066

Structure parameters

• Chemical name: Ethyl 4-(4-bromophenyl)-6-(4-ethoxyphenyl)-2-oxocyclohex-3-enecarboxylate
• Formula: C23 H23 Br O4
• Calculated formula: C23 H23 Br O4
• SMILES: Brc1ccc(cc1)C1=CC(=O)[C@H]([C@@H](C1)c1ccc(OCC)cc1)C(=O)OCC.Brc1ccc(cc1)C1=CC(=O)[C@@H]([C@H](C1)c1ccc(OCC)cc1)C(=O)OCC
• Title of publication: Ethyl 4-(4-bromophenyl)-6-(4-ethoxyphenyl)-2-oxocyclohex-3-enecarboxylate
• Authors of publication: Badshah, Amir; Hasan, Aurangzeb; Barbarín, Cecilia R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o467
• a: 12.792 ± 0.004 Å
• b: 14.537 ± 0.004 Å
• c: 12.114 ± 0.004 Å
• α: 90°
• β: 113.88 ± 0.02°
• γ: 90°
• Cell volume: 2059.8 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1074
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes