Information card for entry 2239760

Structure parameters

• Chemical name: 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol
• Formula: C21 H18 N2 O4
• Calculated formula: C21 H18 N2 O4
• SMILES: O1[C@@H](O)[C@@H](N(c2c1cccc2)Cc1ccccc1N(=O)=O)c1ccccc1.O1[C@H](O)[C@H](N(c2ccccc12)Cc1c(N(=O)=O)cccc1)c1ccccc1
• Title of publication: 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol
• Authors of publication: Chouguiat, Louisa; Boulcina, Raouf; Bouacida, Sofiane; Merazig, Hocine; Debache, Abdelmadjid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o863 - o864
• a: 12.7332 ± 0.0014 Å
• b: 14.2777 ± 0.0014 Å
• c: 19.003 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3454.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes