Information card for entry 4514689

Structure parameters

• Formula: C21 H20 F3 N O5 S
• Calculated formula: C21 H20 F3 N O5 S
• SMILES: S(=O)(=O)(Oc1c(c2c([nH]cc2C)C(=O)OC(C)(C)C)c2c(cc1)cccc2)C(F)(F)F
• Title of publication: Asymmetric Barton‒Zard Reaction To Access 3-Pyrrole-Containing Axially Chiral Skeletons
• Authors of publication: He, Xiao-Long; Zhao, Hui-Ru; Song, Xue; Jiang, Bo; Du, Wei; Chen, Ying-Chun
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4374
• a: 9.0328 ± 0.0003 Å
• b: 9.506 ± 0.0003 Å
• c: 13.9771 ± 0.0003 Å
• α: 90.165 ± 0.002°
• β: 95.249 ± 0.002°
• γ: 115.51 ± 0.003°
• Cell volume: 1077.42 ± 0.06 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No