Information card for entry 2239613

Structure parameters

• Chemical name: Methyl 2-[(3<i>RS</i>,4<i>RS</i>)-3-phenyl-4-(phenylsulfonyl)isoxazolidin-2-yl]acetate
• Formula: C18 H19 N O5 S
• Calculated formula: C18 H19 N O5 S
• SMILES: S(=O)(=O)([C@@H]1[C@H](N(OC1)CC(=O)OC)c1ccccc1)c1ccccc1.S(=O)(=O)([C@H]1[C@@H](N(OC1)CC(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Methyl 2-[(3<i>RS</i>,4<i>RS</i>)-3-phenyl-4-(phenylsulfonyl)isoxazolidin-2-yl]acetate
• Authors of publication: Gültekin, Zeynep; Civan, Mehmet; Frey, Wolfgang; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o728 - o729
• a: 8.2346 ± 0.0002 Å
• b: 15.1469 ± 0.0005 Å
• c: 13.741 ± 0.0004 Å
• α: 90°
• β: 103.362 ± 0.003°
• γ: 90°
• Cell volume: 1667.5 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes