Information card for entry 2217379

Structure parameters

• Chemical name: 3-(1,3-Benzodioxol-5-yl)-1-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine
• Formula: C25 H19 N O3
• Calculated formula: C25 H19 N O3
• SMILES: c12ccc3ccccc3c1[C@@H](c1ccccc1)N[C@H](c1ccc3c(c1)OCO3)O2
• Title of publication: 3-(1,3-Benzodioxol-5-yl)-1-phenyl-2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine
• Authors of publication: Yang, Yu-Feng; Yang, Liang-Ru; Yin, Zhi-Gang; Qian, Heng-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o147 - o147
• a: 9.18 ± 0.003 Å
• b: 5.7585 ± 0.0018 Å
• c: 17.32 ± 0.005 Å
• α: 90°
• β: 97.707 ± 0.004°
• γ: 90°
• Cell volume: 907.3 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes