Information card for entry 7159357

Structure parameters

• Formula: C24 H32 F3 N5 O6 S
• Calculated formula: C24 H32 F3 N5 O6 S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(OC)cc(n1)C)[C@H]1[C@H](Nc2ccc(C(F)(F)F)cc2)CCCC1.O(C(=O)C)CC.S(=O)(=O)(NC(=O)Nc1nc(OC)cc(n1)C)[C@@H]1[C@@H](Nc2ccc(C(F)(F)F)cc2)CCCC1.O(C(=O)C)CC
• Title of publication: Visible-light organophotoredox-mediated intermolecular formal [4 + 2] cycloadditions of arylcyclobutylamines with olefins.
• Authors of publication: Luo, Zhengshan; Xing, Zequn; Gao, Rui; Han, Yufang; Ren, Jun; Wang, Zhongwen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4637 - 4642
• a: 11.1319 ± 0.0006 Å
• b: 12.1324 ± 0.0006 Å
• c: 12.4463 ± 0.0006 Å
• α: 68.619 ± 0.002°
• β: 81.912 ± 0.002°
• γ: 65.651 ± 0.002°
• Cell volume: 1425.95 ± 0.13 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No