Information card for entry 1554910

Structure parameters

• Formula: C30 H21 N O2
• Calculated formula: C30 H21 N O2
• SMILES: c1ccccc1C(=O)O/C(=C\c1ccccc1)c1cc2ccccc2c(c2ccccc2)n1
• Title of publication: Tuneable access to isoquinolines via a transition-metal-free C(sp3)‒C(sp3) bond cleavage rearrangement reaction
• Authors of publication: Wang, Jian; Cai, Panyuan; He, Yimiao; Liu, Yuan; Zhong, Ling; Ding, Shumin; Shang, Yongjia
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2430
• a: 10.5982 ± 0.0007 Å
• b: 10.2369 ± 0.0007 Å
• c: 20.9415 ± 0.0014 Å
• α: 90°
• β: 99.629 ± 0.001°
• γ: 90°
• Cell volume: 2240 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No