Information card for entry 4036200

Structure parameters

• Formula: C15 H15 F3 N2 O S
• Calculated formula: C15 H15 F3 N2 O S
• SMILES: c1ccc2cccc(c2n1)NC(=O)C(C)(C)CSC(F)(F)F
• 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: 11.7263 ± 0.001 Å
• b: 8.0477 ± 0.0007 Å
• c: 16.6817 ± 0.0015 Å
• α: 90°
• β: 102.51 ± 0.001°
• γ: 90°
• Cell volume: 1536.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No