Information card for entry 2220661

Structure parameters

• Common name: cyclohex-2-enone
• Chemical name: 6-<i>r</i>-(2-Chlorophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-<i>t</i>-carboxylate
• Formula: C21 H19 Cl O3
• Calculated formula: C21 H19 Cl O3
• SMILES: Clc1c([C@@H]2CC(=CC(=O)[C@H]2C(=O)OCC)c2ccccc2)cccc1.Clc1c([C@H]2CC(=CC(=O)[C@@H]2C(=O)OCC)c2ccccc2)cccc1
• Title of publication: Ethyl 6-<i>r</i>-(2-chlorophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-<i>t</i>-carboxylate
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Pandiarajan, K.; Yuvaraj, C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o191
• a: 8.0115 ± 0.0003 Å
• b: 11.3525 ± 0.0004 Å
• c: 11.6386 ± 0.0004 Å
• α: 62.261 ± 0.002°
• β: 77.975 ± 0.002°
• γ: 75.297 ± 0.002°
• Cell volume: 901.16 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes