Information card for entry 7115589

Structure parameters

• Formula: C13 H8 Br N O S
• Calculated formula: C13 H8 Br N O S
• SMILES: Brc1ccc(C2=NS(=O)c3ccccc23)cc1
• Title of publication: Stereoselective [3+2] cycloaddition of N-tert-butanesulfinyl imines to arynes facilitated by a removable PhSO2CF2 group: synthesis and transformation of cyclic sulfoximines
• Authors of publication: Wenchao Ye; Laijun Zhang; Chuanfa Ni; Jian Rong; Jinbo Hu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10596
• a: 7.5255 ± 0.0018 Å
• b: 3.9957 ± 0.001 Å
• c: 19.305 ± 0.005 Å
• α: 90°
• β: 95.045 ± 0.004°
• γ: 90°
• Cell volume: 578.2 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No