Information card for entry 1565045

Structure parameters

• Common name: 1c
• Chemical name: 1-(6-(4-chlorophenyl)-2,3-dihydro-4H-1,4-oxazin-4-yl)-2-phenylethan-1-one
• Formula: C18 H15 Cl N O3
• Calculated formula: C18 H15 Cl N O3
• SMILES: Clc1ccc(cc1)C1=CN(CCO1)C(=O)OCc1ccccc1
• Title of publication: Asymmetric Hydrogenation for the Synthesis of 2-Substituted Chiral Morpholines
• Authors of publication: Li, Mingxu; Zhang, Jian; Zou, Yashi; Zhou, Fengfan; Zhang, Zhenfeng; Zhang, Wanbin
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.5094 ± 0.0002 Å
• b: 14.3271 ± 0.0004 Å
• c: 19.9017 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.92 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No