Information card for entry 4110828

Structure parameters

• Formula: C21 H22 Br N O4 S
• Calculated formula: C21 H22 Br N O4 S
• SMILES: N1([C@H]([C@H](/C(=C/C)C1)OC(=O)c1ccc(cc1)Br)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Highly Enantioselective Reductive Cyclization of Acetylenic Aldehydes via Rhodium Catalyzed Asymmetric Hydrogenation
• Authors of publication: Jong Uk Rhee; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 10674 - 10675
• a: 5.9234 ± 0.0001 Å
• b: 16.2878 ± 0.0003 Å
• c: 21.0361 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2029.55 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No