Information card for entry 2229920

Structure parameters

• Chemical name: (3<i>R</i>,4<i>S</i>)-3,4-Isopropylidenedioxy-5-phenylsulfonylmethyl- 3,4-dihydro-2<i>H</i>-pyrrole 1-oxide
• Formula: C14 H17 N O5 S
• Calculated formula: C14 H17 N O5 S
• SMILES: S(=O)(=O)(CC1=N(=O)C[C@H]2OC(O[C@@H]12)(C)C)c1ccccc1
• Title of publication: (3<i>R</i>,4<i>S</i>)-3,4-Isopropylidenedioxy-5-phenylsulfonylmethyl-3,4-dihydro-2<i>H</i>-pyrrole 1-oxide
• Authors of publication: Flores, Mari Fe; Garcia, P.; M. Garrido, Narciso; Sanz, Francisca; Diez, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1115
• a: 5.6424 ± 0.0002 Å
• b: 15.5592 ± 0.0007 Å
• c: 16.9097 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.52 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes