Information card for entry 7151409

Structure parameters

• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: O1[C@@]([C@H]1C(C)C)(S(=O)(=O)c1ccccc1)C#N.O1[C@]([C@@H]1C(C)C)(S(=O)(=O)c1ccccc1)C#N
• Title of publication: Synthesis and crystal structures of 2-substituted-2-phenylsulfonyloxiranes: evidence for a generalised anomeric effect in 2-phenylsulfonyloxiranesElectronic supplementary information (ESI) available: PDB files of the crystal structures of compounds 5, 6b and 7. See http://www.rsc.org/suppdata/ob/b3/b301409f/
• Authors of publication: Jackson, Richard F. W.; Dunn, Sara F. C.; McCamley, Andrew; Clegg, William
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 14
• Pages of publication: 2527
• a: 12.419 ± 0.001 Å
• b: 10.721 ± 0.001 Å
• c: 9.853 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1311.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No