Information card for entry 2228476

Structure parameters

• Chemical name: <i>trans</i>-2-(2-Nitro-1-phenylethyl)cyclohexanone
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: O=N(=O)C[C@H]([C@H]1C(=O)CCCC1)c1ccccc1.O=N(=O)C[C@@H]([C@@H]1C(=O)CCCC1)c1ccccc1
• Title of publication: <i>trans</i>-2-(2-Nitro-1-phenylethyl)cyclohexanone
• Authors of publication: Zenz, Ivo; Mayr, Herbert; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3136
• a: 13.4567 ± 0.0006 Å
• b: 8.3618 ± 0.0004 Å
• c: 11.3668 ± 0.0005 Å
• α: 90°
• β: 91.734 ± 0.004°
• γ: 90°
• Cell volume: 1278.43 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes