Information card for entry 2215306

Structure parameters

• Chemical name: 2-[Hydroxy(4-nitrophenyl)methyl]-4-methylcyclohexanone
• Formula: C14 H17 N O4
• Calculated formula: C14 H17 N O4
• SMILES: O=N(=O)c1ccc(cc1)[C@H](O)[C@H]1C(=O)CC[C@@H](C1)C
• Title of publication: 2-[Hydroxy(4-nitrophenyl)methyl]-4-methylcyclohexanone
• Authors of publication: You-Ping Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3834 - o3834
• a: 9.917 ± 0.003 Å
• b: 6.927 ± 0.003 Å
• c: 10.518 ± 0.003 Å
• α: 90°
• β: 109.35 ± 0.03°
• γ: 90°
• Cell volume: 681.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes