Information card for entry 4112310

Structure parameters

• Common name: djm2831m
• Formula: C18 H21 Cl N2 O3
• Calculated formula: C18 H21 Cl N2 O3
• SMILES: C(=O)([C@H](c1ccccc1)[NH2+][C@H](c1ccccc1)CC(=O)OC)N.[Cl-]
• Title of publication: Highly Diastereoselective Heterogeneously Catalyzed Hydrogenation of Enamines for the Synthesis of Chiral β-Amino Acid Derivatives
• Authors of publication: Norihiro Ikemoto; David M. Tellers; Spencer D. Dreher; Jinchu Liu; Angie Huang; Nelo R. Rivera; Eugenia Njolito; Yi Hsiao; J. Christopher McWilliams; J. Michael Williams; Joseph D. Armstrong; Yongkui Sun; David J. Mathre; Edward J. J. Grabowski; Richard D. Tillyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3048 - 3049
• a: 8.007 ± 0.0012 Å
• b: 10.4126 ± 0.0016 Å
• c: 22.468 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1873.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No