Information card for entry 7155224

Structure parameters

• Formula: C20 H17 N O
• Calculated formula: C20 H17 N O
• SMILES: O1c2ccccc2N[C@@H]([C@@H]1c1ccccc1)c1ccccc1.O1c2ccccc2N[C@H]([C@H]1c1ccccc1)c1ccccc1
• Title of publication: A metal-free hydrogenation of 3-substituted 2H-1,4-benzoxazines.
• Authors of publication: Wei, Simin; Feng, Xiangqing; Du, Haifeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8026 - 8029
• a: 12.596 ± 0.004 Å
• b: 5.504 ± 0.0016 Å
• c: 21.414 ± 0.007 Å
• α: 90°
• β: 100.229 ± 0.004°
• γ: 90°
• Cell volume: 1461 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0596
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No