Information card for entry 1566724

Structure parameters

• Formula: C23 H23 Cl N2 O2
• Calculated formula: C23 H23 Cl N2 O2
• SMILES: Clc1ccc([C@H]2N[C@@](C(=O)OC)(C)[C@@H](C=C)c3c4c2cn(c4ccc3)C)cc1
• Title of publication: Stereodivergent Synthesis of Enantioenriched Azepino[3,4,5-cd]-Indoles via Cooperative Cu/Ir-Catalyzed Asymmetric Allylic Alkylation and Intramolecular Friedel-Crafts Reaction
• Authors of publication: Xiao, Lu; Li, Bo; Xiao, Fan; Fu, Cong; Wei, Liang; Dang, Yanfeng; Dong, Xiu-Qin; Wang, Chun-Jiang
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.6064 ± 0.0001 Å
• b: 7.9331 ± 0.0001 Å
• c: 13.748 ± 0.0001 Å
• α: 90°
• β: 101.106 ± 0.001°
• γ: 90°
• Cell volume: 1028.09 ± 0.019 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No