Information card for entry 7128249

Structure parameters

• Formula: C22 H22 N2 O2 S
• Calculated formula: C22 H22 N2 O2 S
• SMILES: S(=O)(=O)(N1C[C@@]2(N=CC=C2c2ccccc2)[C@H](C1)C=C)c1ccc(cc1)C
• Title of publication: Enantioselective synthesis of polycyclic pyrrole derivatives by iridium-catalyzed asymmetric allylic dearomatization and ring-expansive migration reactions.
• Authors of publication: Huang, Lin; Xie, Jia-Hao; Cai, Yue; Zheng, Chao; Hou, Xue-Long; Dai, Li-Xin; You, Shu-Li
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 44
• Pages of publication: 5390 - 5393
• a: 9.4904 ± 0.0007 Å
• b: 9.8661 ± 0.0007 Å
• c: 12.9696 ± 0.0009 Å
• α: 71.155 ± 0.002°
• β: 70.007 ± 0.002°
• γ: 61.631 ± 0.002°
• Cell volume: 985.04 ± 0.12 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 300.88 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No