Information card for entry 2241545

Structure parameters

• Chemical name: 2-[Chloro(4-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-5,5-dimethylcyclohexane-1,3-dione
• Formula: C23 H25 Cl O4
• Calculated formula: C23 H25 Cl O4
• SMILES: ClC(C1(C(=O)CC(CC1=O)(C)C)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Crystal structure of 2-[chloro(4-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-5,5-dimethylcyclohexane-1,3-dione
• Authors of publication: Chelli, Saloua; Troshin, Konstantin; Lakhdar, Sami; Mayr, Herbert; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 300 - 303
• a: 10.0235 ± 0.0005 Å
• b: 11.1997 ± 0.0006 Å
• c: 19.0655 ± 0.0012 Å
• α: 90°
• β: 100.429 ± 0.006°
• γ: 90°
• Cell volume: 2104.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes