Information card for entry 2241990

Structure parameters

• Chemical name: (2<i>R</i>*,3a<i>R</i>*)-2-Phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-<i>b</i>]isoxazole
• Formula: C12 H15 N O3 S
• Calculated formula: C12 H15 N O3 S
• SMILES: S(=O)(=O)([C@H]1ON2CCC[C@@H]2C1)c1ccccc1.S(=O)(=O)([C@@H]1ON2CCC[C@H]2C1)c1ccccc1
• Title of publication: Crystal structure of (2<i>R</i>*,3a<i>R</i>*)-2-phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-<i>b</i>]isoxazole
• Authors of publication: Hernández, Yaiza; Marcos, Isidro; Garrido, Narciso M.; Sanz, Francisca; Diez, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 85 - 87
• a: 12.573 ± 0.0004 Å
• b: 5.4443 ± 0.0002 Å
• c: 18.2266 ± 0.0006 Å
• α: 90°
• β: 97.754 ± 0.002°
• γ: 90°
• Cell volume: 1236.22 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes