Information card for entry 7152334

Structure parameters

• Formula: C16 H15 Br N2 O4 S
• Calculated formula: C16 H15 Br N2 O4 S
• SMILES: Br[C@H]1[C@@H](N(S(=O)(=O)c2ccc(N(=O)=O)cc2)CC1)c1ccccc1
• Title of publication: A highly enantioselective approach towards 2-substituted 3-bromopyrrolidines
• Authors of publication: Chen, Jie; Zhou, Ling; Yeung, Ying-Yeung
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 3808
• a: 7.5614 ± 0.0005 Å
• b: 11.1691 ± 0.0007 Å
• c: 20.0521 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1693.48 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No