Information card for entry 2222155

Structure parameters

• Chemical name: Ethyl 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C22 H21 Cl O4
• Calculated formula: C22 H21 Cl O4
• SMILES: Clc1ccc([C@@H]2[C@H](C(=O)C=C(c3ccc(OC)cc3)C2)C(=O)OCC)cc1.Clc1ccc([C@H]2[C@@H](C(=O)C=C(c3ccc(OC)cc3)C2)C(=O)OCC)cc1
• Title of publication: Ethyl 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Girish, K. S.; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1235
• a: 11.9729 ± 0.0003 Å
• b: 8.1713 ± 0.0002 Å
• c: 39.2033 ± 0.0008 Å
• α: 90°
• β: 98.99 ± 0.001°
• γ: 90°
• Cell volume: 3788.31 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.096
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes