Information card for entry 1553728

Structure parameters

• Formula: C11 H16 F3 N O2 S2
• Calculated formula: C11 H16 F3 N O2 S2
• SMILES: S(N1S(=O)(=O)C[C@@]23[C@H]1C[C@@H](CC2)C3(C)C)C(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: 11.5 ± 0.004 Å
• b: 10.46 ± 0.004 Å
• c: 11.413 ± 0.005 Å
• α: 90°
• β: 95.06 ± 0.008°
• γ: 90°
• Cell volume: 1367.5 ± 0.9 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No