Information card for entry 2235759

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>,4<i>R</i>)-3,4-Isopropylidenedioxy-2- (phenylsulfonylmethyl)pyrrolidin-1-ol
• Formula: C14 H19 N O5 S
• Calculated formula: C14 H19 N O5 S
• SMILES: S(=O)(=O)(c1ccccc1)C[C@@H]1N(O)C[C@H]2OC(O[C@@H]12)(C)C
• Title of publication: (2<i>R</i>,3<i>S</i>,4<i>R</i>)-3,4-Isopropylidenedioxy-2-(phenylsulfonylmethyl)pyrrolidin-1-ol
• Authors of publication: Flores, Mari Fe; Garcia, Pilar; M. Garrido, Narciso; Sanz, Francisca; Diez, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2560
• a: 9.1876 ± 0.0002 Å
• b: 19.5284 ± 0.0005 Å
• c: 17.9187 ± 0.0005 Å
• α: 90°
• β: 102.658 ± 0.002°
• γ: 90°
• Cell volume: 3136.82 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes