Information card for entry 7151183

Structure parameters

• Common name: (2S,3S,4S)-1-(Toluene-4-sulfonyl)-4-hydroxy-2,3-(oxazin-2- one)-pyrrolidine
• Chemical name: (2S,3S,4S)-1-(Toluene-4-sulfonyl)-4-hydroxy-2,3-(oxazin-2-one)-pyrrolidine
• Formula: C13 H16 N2 O5 S
• Calculated formula: C13 H16 N2 O5 S
• SMILES: S(=O)(=O)(N1C[C@H](O)[C@H]2NC(=O)OC[C@@H]12)c1ccc(cc1)C
• 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: 11.501 ± 0.003 Å
• b: 6.2268 ± 0.0017 Å
• c: 19.785 ± 0.006 Å
• α: 90°
• β: 91.192 ± 0.005°
• γ: 90°
• Cell volume: 1416.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.2547
• Weighted residual factors for all reflections included in the refinement: 0.2799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No