Information card for entry 2213076

Structure parameters

• Common name: cyclohexanone
• Chemical name: 3-Cyano-3-methyl-5-phenylcyclohexanone
• Formula: C14 H15 N O
• Calculated formula: C14 H15 N O
• SMILES: O=C1C[C@](C[C@H](C1)c1ccccc1)(C)C#N.O=C1C[C@@](C[C@@H](C1)c1ccccc1)(C)C#N
• Title of publication: 3-Cyano-3-methyl-5-phenylcyclohexanone
• Authors of publication: M. Subramanyam; A. Thiruvalluvar; R. T. Sabapathy; S. Kamatchi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2715 - o2716
• a: 11.5745 ± 0.0003 Å
• b: 17.5499 ± 0.0005 Å
• c: 11.2629 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2287.85 ± 0.11 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes