Information card for entry 7115590

Structure parameters

• Formula: C16 H17 F2 N O S
• Calculated formula: C16 H17 F2 N O S
• SMILES: S(=O)(/N=C(c1cc2ccccc2cc1)\C(F)F)C(C)(C)C
• 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: 9.9519 ± 0.0004 Å
• b: 10.2705 ± 0.0004 Å
• c: 15.1165 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1545.07 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No