Information card for entry 7113921

Structure parameters

• Formula: C10 H13 N O S
• Calculated formula: C10 H13 N O S
• SMILES: S1(c2ccccc2[C@@H](C(C)C)N1)=O
• Title of publication: Stereochemical aspects and the synthetic scope of the SHi at the sulfur atom. Preparation of enantiopure 3-substituted 2,3-dihydro-1,2-benzoisothiazole 1-oxides and 1,1-dioxides
• Authors of publication: Jose A. Fernandez-Salas; M. Mercedes Rodriguez-Fernandez; M. Carmen Maestro; Jose L. Garcia-Ruano
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6046
• a: 7.5317 ± 0.0005 Å
• b: 8.8235 ± 0.0006 Å
• c: 15.0974 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1003.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No