Information card for entry 2218570

Structure parameters

• Common name: cyclohexane derivative
• Chemical name: 5-(4-Chlorophenyl)-1-methyl-3-oxocyclohexanecarbonitrile
• Formula: C14 H14 Cl N O
• Calculated formula: C14 H14 Cl N O
• SMILES: Clc1ccc([C@H]2CC(=O)C[C@](C2)(C)C#N)cc1.Clc1ccc([C@@H]2CC(=O)C[C@@](C2)(C)C#N)cc1
• Title of publication: 5-(4-Chlorophenyl)-1-methyl-3-oxocyclohexanecarbonitrile
• Authors of publication: Mohan, R. T. Sabapathy; Kamatchi, S.; Subramanyam, M.; Thiruvalluvar, A.; Linden, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1006
• a: 23.3358 ± 0.0006 Å
• b: 6.0031 ± 0.0002 Å
• c: 20.8948 ± 0.0006 Å
• α: 90°
• β: 122.386 ± 0.002°
• γ: 90°
• Cell volume: 2471.81 ± 0.14 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes