Information card for entry 4034625

Structure parameters

• Formula: C22 H23 Cl F3 N O2 S
• Calculated formula: C22 H23 Cl F3 N O2 S
• SMILES: C1(=C(C(CN(C1)S(=O)(=O)c1ccc(C)cc1)C(C)(C)Cl)c1ccccc1)C(F)(F)F
• 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: 12.6698 ± 0.001 Å
• b: 12.0237 ± 0.0009 Å
• c: 15.1369 ± 0.0011 Å
• α: 90°
• β: 108.243 ± 0.002°
• γ: 90°
• Cell volume: 2190 ± 0.3 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: 0.1484
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No