Information card for entry 4028298

Structure parameters

• Formula: C37 H45 Cl2 N O10 S
• Calculated formula: C37 H45 Cl2 N O10 S
• SMILES: Clc1cc(Cl)ccc1O[C@H]([C@H]1CC[NH2+]C1)CC(C)C.O(C(=O)c1ccc(cc1)C)[C@H]([C@@H](OC(=O)c1ccc(C)cc1)C(=O)[O-])C(=O)O.S(=O)(C)C
• Title of publication: Additives Promote Noyori-type Reductions of a β-Keto-γ-lactam: Asymmetric Syntheses of Serotonin Norepinephrine Reuptake Inhibitors
• Authors of publication: Nicholas A. Magnus; Bret A. Astleford; Dana L. T. Laird; Todd D. Maloney; Adam D. McFarland; John R. Rizzo; J. Craig Ruble; Gregory A. Stephenson; James P. Wepsiec
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5768 - 5774
• a: 9.9176 ± 0.0005 Å
• b: 13.8269 ± 0.0007 Å
• c: 14.4534 ± 0.0007 Å
• α: 90°
• β: 102.099 ± 0.003°
• γ: 90°
• Cell volume: 1937.96 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No