Information card for entry 1545717

Structure parameters

• Formula: C17 H15 Cl F3 N O2 S
• Calculated formula: C17 H15 Cl F3 N O2 S
• SMILES: ClC(=C(\C(F)(F)F)C)\c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1
• Title of publication: Stereoselective Photoredox-Catalyzed Chlorotrifluoromethylation of Alkynes: Synthesis of Tetrasubstituted Alkenes.
• Authors of publication: Han, Hong Sik; Lee, Young Jin; Jung, Young-Sik; Han, Soo Bong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 1962 - 1965
• a: 6.2323 ± 0.0002 Å
• b: 9.6926 ± 0.0003 Å
• c: 29.7861 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.29 ± 0.09 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 7
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No