Information card for entry 1566725

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@@H](c3c4c(n(cc24)C)ccc3)C=C)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: 9.2992 ± 0.0001 Å
• b: 18.0846 ± 0.0002 Å
• c: 24.744 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4161.26 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No