Information card for entry 4028526

Structure parameters

• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: O1[C@H](C(=O)N(CC1)Cc1ccccc1)[C@@H](c1ccccc1)O
• Title of publication: Dynamic Kinetic Resolution-Based Asymmetric Transfer Hydrogenation of 2-Benzoylmorpholinones and Its Use in Concise Stereoselective Synthesis of All Four Stereoisomers of the Antidepressant Reboxetine
• Authors of publication: Se-Mi Son; Hyeon-Kyu Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8396 - 8404
• a: 9.546 ± 0.0003 Å
• b: 5.8393 ± 0.0002 Å
• c: 14.1047 ± 0.0004 Å
• α: 90°
• β: 96.805 ± 0.002°
• γ: 90°
• Cell volume: 780.68 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0363
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No