Information card for entry 1553732

Structure parameters

• Formula: C11 H14 Cl2 F3 N O2 S2
• Calculated formula: C11 H14 Cl2 F3 N O2 S2
• SMILES: ClC1(Cl)[C@H]2N(S(=O)(=O)C[C@]32C([C@@H]1CC3)(C)C)SC(F)(F)F
• Title of publication: (1S)-(−)-N-Trifluoromethylthio-2,10-camphorsultam and its derivatives: easily available, optically pure reagents for asymmetric trifluoromethylthiolation
• Authors of publication: Zhang, He; Leng, Xuebing; Wan, Xiaolong; Shen, Qilong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1051
• a: 7.7869 ± 0.0006 Å
• b: 10.8732 ± 0.0008 Å
• c: 8.8809 ± 0.0007 Å
• α: 90°
• β: 95.062 ± 0.001°
• γ: 90°
• Cell volume: 749 ± 0.1 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No