Information card for entry 4034222

Structure parameters

• Formula: C16 H10 F3 N S
• Calculated formula: C16 H10 F3 N S
• SMILES: S(c1cc2c(nc1c1ccccc1)cccc2)C(F)(F)F
• Title of publication: AgSCF₃/Na₂S₂O₈-Promoted Trifluoromethylthiolation/Cyclization of o-Propargyl Arylazides/ o-Alkynyl Benzylazides: Synthesis of SCF₃-Substituted Quinolines and Isoquinolines.
• Authors of publication: Qiu, Yi-Feng; Niu, Yue-Jie; Wei, Xi; Cao, Bao-Qian; Wang, Xi-Cun; Quan, Zheng-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4165 - 4178
• a: 9.9275 ± 0.0004 Å
• b: 30.6826 ± 0.0008 Å
• c: 10.2669 ± 0.0005 Å
• α: 90°
• β: 117.756 ± 0.006°
• γ: 90°
• Cell volume: 2767.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No