Information card for entry 7101319

Structure parameters

• Common name: (2R*,3S*)-2-(4-bromophenyl)-1-tosylpyrrolidin-3-ol
• Formula: C17 H18 Br N O3 S
• Calculated formula: C17 H18 Br N O3 S
• SMILES: N1([C@@H]([C@H](CC1)O)c1ccc(cc1)Br)S(=O)(=O)c1ccc(cc1)C.N1([C@H]([C@@H](CC1)O)c1ccc(cc1)Br)S(=O)(=O)c1ccc(cc1)C
• Title of publication: 3-Hydroxypyrrolidines from Epoxysulfonamides and Dimethylsulfoxonium Methylide
• Authors of publication: David Hodgson; Matthew J. Fleming; Changxue Lin; Steven J. Stanway; Zhaoqing Xu.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 30
• a: 7.4856 ± 0.0004 Å
• b: 9.7383 ± 0.0005 Å
• c: 11.52 ± 0.0006 Å
• α: 95.766 ± 0.002°
• β: 96.224 ± 0.002°
• γ: 92.306 ± 0.003°
• Cell volume: 829.49 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0388
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No