Information card for entry 4038052

Structure parameters

• Formula: C20 H15 Cl N3
• Calculated formula: C20 H15 Cl N3
• SMILES: Clc1ccc([C@@H]2Nc3c(nccc3)[C@]2(c2ccccc2)C#N)cc1
• Title of publication: Synthesis of 4-Azaindolines Using Phase-Transfer Catalysis via an Intramolecular Mannich Reaction.
• Authors of publication: Wang, Jingdong; Liu, Yuxin; Wei, Zhonglin; Cao, Jungang; Liang, Dapeng; Lin, Yingjie; Duan, Haifeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 6
• Pages of publication: 4047 - 4057
• a: 9.2518 ± 0.0009 Å
• b: 13.2729 ± 0.0013 Å
• c: 20.695 ± 0.002 Å
• α: 90°
• β: 90.325 ± 0.002°
• γ: 90°
• Cell volume: 2541.3 ± 0.4 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No