Information card for entry 7150032

Structure parameters

• Common name: pt1812
• Formula: C12 H19 N O2 S
• Calculated formula: C12 H19 N O2 S
• SMILES: S1(=N)(=O)C[C@@H](OC[C@H]1C)C1(C=CCC=C1)C.S1(=N)(=O)C[C@H](OC[C@@H]1C)C1(C=CCC=C1)C
• Title of publication: Stereoselective synthesis of 2,5-disubstituted-1,4-oxathiane S-oxides.
• Authors of publication: Bedford, Simon T.; Grainger, Richard S.; Steed, Jonathan W.; Tisselli, Patrizia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 404 - 406
• a: 20.9699 ± 0.0009 Å
• b: 20.9699 ± 0.0009 Å
• c: 11.2756 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4958.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No