Information card for entry 2236225

Structure parameters

• Chemical name: Ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C21 H18 Br F O3
• Calculated formula: C21 H18 Br F O3
• SMILES: CCOC(=O)C1C(=O)C=C(CC1c1ccc(cc1)Br)c1ccc(cc1)F
• Title of publication: Ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2917 - o2918
• a: 11.8886 ± 0.0005 Å
• b: 13.3481 ± 0.0005 Å
• c: 13.4128 ± 0.0005 Å
• α: 77.214 ± 0.003°
• β: 66.757 ± 0.004°
• γ: 87.856 ± 0.003°
• Cell volume: 1904.27 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes