Information card for entry 4513912

Structure parameters

• Formula: C23 H22 N2 O
• Calculated formula: C23 H22 N2 O
• SMILES: n12c(ccc1CN(C[C@@H]2C=C)Cc1ccccc1)C(=O)c1ccccc1
• Title of publication: Enantioselective Synthesis of Pyrrole-Fused Piperazine and Piperazinone Derivatives via Ir-Catalyzed Asymmetric Allylic Amination
• Authors of publication: Zhuo, Chun-Xiang; Zhang, Xiao; You, Shu-Li
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5307
• a: 8.9213 ± 0.0001 Å
• b: 9.9325 ± 0.0001 Å
• c: 20.8095 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843.95 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0274
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No