Information card for entry 1553731

Structure parameters

• Formula: C17 H11 F3 N2 O S
• Calculated formula: C17 H11 F3 N2 O S
• SMILES: S([C@@]1(C(=O)N(c2ccccc12)C)c1cccc(c1)C#N)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: 8.5502 ± 0.0008 Å
• b: 11.0835 ± 0.0011 Å
• c: 16.8212 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1594.1 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0471
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No