Information card for entry 7130550

Structure parameters

• Formula: C24 H24 F N O2 S
• Calculated formula: C24 H24 F N O2 S
• SMILES: C1C[C@@H]([C@@H](c2ccccc2)N1Cc1ccccc1)CS(=O)(=O)c1ccc(cc1)F.C1C[C@H]([C@H](c2ccccc2)N1Cc1ccccc1)CS(=O)(=O)c1ccc(cc1)F
• Title of publication: Visible-light photocatalytic radical addition-translocation-cyclization to construct sulfonyl-containing azacycles
• Authors of publication: Liang, Yuqing; Xu, Yi-Xin; Cai, Zhong-Jian; Ji, Shun-Jun
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 20.5246 ± 0.0007 Å
• b: 10.7303 ± 0.0003 Å
• c: 9.5805 ± 0.0003 Å
• α: 90°
• β: 99.499 ± 0.003°
• γ: 90°
• Cell volume: 2081.03 ± 0.11 ų
• Cell temperature: 290.45 ± 0.1 K
• Ambient diffraction temperature: 290.45 ± 0.1 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: 0.0771
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No