Information card for entry 2236194

Structure parameters

• Chemical name: 2-[(Anilino)(2-nitrophenyl)methyl]cyclohexanone
• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: [C@H]1(C(=O)CCCC1)[C@@H](c1c(cccc1)N(=O)=O)Nc1ccccc1.[C@@H]1(C(=O)CCCC1)[C@H](c1c(cccc1)N(=O)=O)Nc1ccccc1
• Title of publication: 2-[(Anilino)(2-nitrophenyl)methyl]cyclohexanone
• Authors of publication: Eftekhari-Sis, Bagher; Mohajer, Sahar; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2829
• a: 9.0535 ± 0.0008 Å
• b: 11.9947 ± 0.0007 Å
• c: 17.2267 ± 0.0015 Å
• α: 90°
• β: 117.355 ± 0.006°
• γ: 90°
• Cell volume: 1661.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1601
• 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