Information card for entry 7155169

Structure parameters

• Formula: C17 H16 F3 N S
• Calculated formula: C17 H16 F3 N S
• SMILES: S([C@H]1Cc2c(N[C@H]1c1cc(ccc1)C)cccc2)C(F)(F)F
• Title of publication: Chiral phosphoric acid-catalyzed asymmetric transfer hydrogenation of 3-trifluoromethylthioquinolines.
• Authors of publication: Zhou, Ji; Zhang, Qian-Fan; Zhao, Wei-Hao; Jiang, Guo-Fang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 6937 - 6941
• a: 9.8932 ± 0.0013 Å
• b: 15.009 ± 0.002 Å
• c: 21.27 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3158.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No