Information card for entry 2201382

Structure parameters

• Chemical name: 2,6-dimethyl-3,5-(3-chlorophenyl)-4-formyl-cyclohexan-1-one
• Formula: C21 H20 Cl2 O2
• Calculated formula: C21 H20 Cl2 O2
• SMILES: C1(=O)[C@@H]([C@H](C([C@H]([C@@H]1C)c1c(cccc1)Cl)C=O)c1ccccc1Cl)C
• Title of publication: 3,5-Bis(3-chlorophenyl)-4-formyl-2,6-dimethylcyclohexan-1-one
• Authors of publication: Sarangarajan, Thanjavur Ramabhadran; Panchanatheswaran, Krishnaswamy; Thanikachalam, Kanagasabapathy; Jeyaraman, Ramasubbu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1053 - o1054
• a: 7.635 ± 0.002 Å
• b: 12.1814 ± 0.0015 Å
• c: 20.175 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1876.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes