Information card for entry 1565044

Structure parameters

• Common name: 2b
• Chemical name: Benzyl (R)-2-(4-fluorophenyl)morpholine-4-carboxylate
• Formula: C18 H18 F N O3
• Calculated formula: C18 H18 F N O3
• SMILES: O1[C@H](c2ccc(F)cc2)CN(CC1)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: 8.798 ± 0.003 Å
• b: 8.047 ± 0.002 Å
• c: 11.933 ± 0.007 Å
• α: 90°
• β: 108.18 ± 0.02°
• γ: 90°
• Cell volume: 802.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No