Information card for entry 2213644

Structure parameters

• Common name: cyclohexanone Oxime
• Chemical name: 3-Hydroxyimino-1-methyl-5-phenylcyclohexane-1-carbonitrile
• Formula: C14 H16 N2 O
• Calculated formula: C14 H16 N2 O
• SMILES: O/N=C1\C[C@](C[C@H](C1)c1ccccc1)(C)C#N.O/N=C1\C[C@@](C[C@@H](C1)c1ccccc1)(C)C#N
• Title of publication: 3-Hydroxyimino-1-methyl-5-phenylcyclohexane-1-carbonitrile
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; R. T. Sabapathy Mohan; S. Kamatchi; K. Murugavel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2780 - o2780
• a: 6.6394 ± 0.0002 Å
• b: 14.6658 ± 0.0005 Å
• c: 12.6653 ± 0.0003 Å
• α: 90°
• β: 95.146 ± 0.002°
• γ: 90°
• Cell volume: 1228.28 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0898
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes