Information card for entry 7245735

Structure parameters

• Formula: C22 H17 N
• Calculated formula: C22 H17 N
• SMILES: n1c(cc2c(c1C)cccc2)c1ccc(c2ccccc2)cc1
• Title of publication: Facile synthesis of isoquinolines and isoquinoline N-oxides via a copper-catalyzed intramolecular cyclization in water
• Authors of publication: Zhang, Lujun; Xiong, Wenfang; Yao, Biao; Liu, Haitao; Li, Meng; Qin, Yu; Yu, Yujian; Li, Xu; Chen, Meng; Wu, Wanqing; Li, Jianxiao; Wang, Jinliang; Jiang, Huanfeng
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 47
• Pages of publication: 30248 - 30252
• a: 7.0452 ± 0.0009 Å
• b: 9.2637 ± 0.0012 Å
• c: 23.462 ± 0.004 Å
• α: 90°
• β: 90.102 ± 0.002°
• γ: 90°
• Cell volume: 1531.2 ± 0.4 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No