Information card for entry 2220123

Structure parameters

• Chemical name: Ethyl 4-(4-methoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: CCOC(=O)[C@H]1C(=O)C=C(C[C@@H]1c1ccccc1)c1ccc(cc1)OC.CCOC(=O)[C@@H]1C(=O)C=C(C[C@H]1c1ccccc1)c1ccc(cc1)OC
• Title of publication: Ethyl 4-(4-methoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Rao, Jyothi N.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2448
• a: 9.6095 ± 0.0002 Å
• b: 12.5386 ± 0.0003 Å
• c: 15.9704 ± 0.0003 Å
• α: 75.916 ± 0.001°
• β: 78.879 ± 0.001°
• γ: 88.413 ± 0.001°
• Cell volume: 1831 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes