Information card for entry 1553730

Structure parameters

• Formula: C15 H15 F3 O5 S
• Calculated formula: C15 H15 F3 O5 S
• SMILES: S([C@@]1(CCc2cc(OC)c(OC)cc2C1=O)C(=O)OC)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: 7.5426 ± 0.0006 Å
• b: 13.2312 ± 0.001 Å
• c: 15.9887 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1595.6 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No