Information card for entry 7151184

Structure parameters

• Common name: (2R,3R,4R)-1-(Toluene-4-sulfonyl)-2-hydroxymethyl-3-bromo-4- hydroxypyrrolidine
• Chemical name: (2R,3R,4R)-1-(Toluene-4-sulfonyl)-2-hydroxymethyl-3-bromo-4-hydroxypyrrolidine
• Formula: C12 H16 Br N O4 S
• Calculated formula: C12 H16 Br N O4 S
• SMILES: Br[C@@H]1[C@H](N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O)CO
• Title of publication: Asymmetric synthesis of 3-amino-4-hydroxy-2-(hydroxymethyl)pyrrolidines as potential glycosidase inhibitors.
• Authors of publication: Curtis, Kim L.; Evinson, Emma L.; Handa, Sandeep; Singh, Kuldip
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3544 - 3553
• a: 7.5443 ± 0.0006 Å
• b: 10.6588 ± 0.0009 Å
• c: 17.4366 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1402.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0273
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No