Information card for entry 8102712

Structure parameters

• Formula: C25 H22 N2 O3
• Calculated formula: C25 H22 N2 O3
• SMILES: OC[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3)[C@@H]([C@H]1c1ccccc1)C(=O)c1ccccc1.OC[C@H]1N[C@]2(C(=O)Nc3c2cccc3)[C@H]([C@@H]1c1ccccc1)C(=O)c1ccccc1
• Title of publication: Crystal structure of 2-(2-nitrophenyl)-3-(p-tolyl)-3,4-dihydro-2H-1,3-benzoxazine, C21H18N2O3
• Authors of publication: Yan-Qing Miao; Yan Meng; Qun-Zheng Zhang; Gang Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 355
• a: 14.3234 ± 0.001 Å
• b: 7.9521 ± 0.0006 Å
• c: 18.5175 ± 0.0015 Å
• α: 90°
• β: 94.248 ± 0.002°
• γ: 90°
• Cell volume: 2103.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0846
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No