Information card for entry 8102640

Structure parameters

• Formula: C21 H18 N2 O3
• Calculated formula: C21 H18 N2 O3
• SMILES: c1(ccccc1C1N(Cc2c(cccc2)O1)c1ccc(C)cc1)N(=O)=O
• Title of publication: Crystal structure of 2-(2-nitrophenyl)-3-(p-tolyl)-3,4-dihydro-2H-1,3-benzoxazine, C21H18N2O3
• Authors of publication: Zi-Long Tang; Zhong-Hua Zhu; Chao-Yi Zhang; Wei-Wen Chen; Han-Wen Liu; Ke-Long Huang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 147
• a: 9.0481 ± 0.0007 Å
• b: 10.2521 ± 0.0009 Å
• c: 10.7292 ± 0.0009 Å
• α: 66.675 ± 0.002°
• β: 81.279 ± 0.002°
• γ: 73.525 ± 0.002°
• Cell volume: 875.53 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No