Information card for entry 7115586

Structure parameters

• Formula: C18 H18 Br F2 N O3 S2
• Calculated formula: C18 H18 Br F2 N O3 S2
• SMILES: Brc1ccc(C(=N\S(=O)C(C)(C)C)/C(S(=O)(=O)c2ccccc2)(F)F)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: 18.0666 ± 0.0013 Å
• b: 21.1169 ± 0.0015 Å
• c: 22.2584 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8491.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2145
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No