Information card for entry 4133214

Structure parameters

• Common name: binh-02-60
• Formula: C53 H47 Br Cl3 N3 O2
• Calculated formula: C53 H47 Br Cl3 N3 O2
• SMILES: [Br-].Clc1nc(nc(O[C@@H]([C@H]2[N+]3(CC[C@@H](C2)[C@H](C3)C=C)Cc2c3ccccc3cc3ccccc23)c2cccc3ccc(OC)cc23)c1c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Origin of and a Solution for Uneven Efficiency by Cinchona Alkaloid-Derived, Pseudoenantiomeric Catalysts for Asymmetric Reactions.
• Authors of publication: Hu, Bin; Bezpalko, Mark W.; Fei, Chao; Dickie, Diane A.; Foxman, Bruce M.; Deng, Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13913 - 13920
• a: 15.5144 ± 0.0005 Å
• b: 15.5144 ± 0.0005 Å
• c: 53.2848 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12825.5 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No