Information card for entry 4036201

Structure parameters

• Formula: C21 H17 Cl2 F3 N2 O S
• Calculated formula: C21 H17 Cl2 F3 N2 O S
• SMILES: c12c(cccn2)cccc1NC(=O)C(Cc1c(cccc1Cl)Cl)(CSC(F)(F)F)C
• Title of publication: Palladium(II)-catalyzed directed trifluoromethylthiolation of unactivated C(sp³)-H bonds.
• Authors of publication: Xiong, Heng-Ying; Besset, Tatiana; Cahard, Dominique; Pannecoucke, Xavier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 4204 - 4212
• a: 13.5783 ± 0.0019 Å
• b: 12.2811 ± 0.0017 Å
• c: 13.771 ± 0.002 Å
• α: 90°
• β: 112.448 ± 0.002°
• γ: 90°
• Cell volume: 2122.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No