Information card for entry 4034623

Structure parameters

• Formula: C26 H23 Cl F3 N O2 S
• Calculated formula: C26 H23 Cl F3 N O2 S
• SMILES: c1(ccc(cc1)S(=O)(=O)N1CC(/C(=C(\c2ccccc2)Cl)C1)(CC(F)(F)F)C)c1ccccc1
• Title of publication: Visible-Light-Driven Chlorotrifluoromethylative and Chlorotrichloromethylative Cyclizations of Enynes.
• Authors of publication: Hou, Hong; Tang, Daliang; Li, Hengxue; Xu, Yue; Yan, Chaoguo; Shi, Yaocheng; Chen, Xiaoyun; Zhu, Shaoqun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7509 - 7517
• a: 6.1681 ± 0.0017 Å
• b: 8.599 ± 0.002 Å
• c: 45.381 ± 0.012 Å
• α: 90°
• β: 91.368 ± 0.006°
• γ: 90°
• Cell volume: 2406.3 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.194
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No