Information card for entry 2213108

Structure parameters

• Common name: phenylcyclohexanone
• Chemical name: 1-Methyl-5-(3-nitrophenyl)-3-oxocyclohexanecarbonitrile
• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: O=C1C[C@@](C[C@@H](C1)c1cc(N(=O)=O)ccc1)(C)C#N.O=C1C[C@](C[C@H](C1)c1cc(N(=O)=O)ccc1)(C)C#N
• Title of publication: 1-Methyl-5-(3-nitrophenyl)-3-oxocyclohexanecarbonitrile
• Authors of publication: M. Subramanyam; A. Thiruvalluvar; R. T. Sabapathy Mohan; S. Kamatchi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2717 - o2717
• a: 12.2284 ± 0.0003 Å
• b: 8.0986 ± 0.0003 Å
• c: 13.1376 ± 0.0004 Å
• α: 90°
• β: 91.336 ± 0.002°
• γ: 90°
• Cell volume: 1300.7 ± 0.07 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1628
• 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