Information card for entry 4030892

Structure parameters

• Formula: C15 H11 N O
• Calculated formula: C15 H11 N O
• SMILES: [nH]1c(cc2c(c1=O)cccc2)c1ccccc1
• Title of publication: Isoquinolone Synthesis through SNAr Reaction of 2-Halobenzonitriles with Ketones Followed by Cyclization.
• Authors of publication: Mayo, Muhammad Shareef; Yu, Xiaoqiang; Feng, Xiujuan; Yamamoto, Yoshinori; Bao, Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3998 - 4002
• a: 3.882 ± 0.005 Å
• b: 12.069 ± 0.014 Å
• c: 12.451 ± 0.016 Å
• α: 106.586 ± 0.014°
• β: 94.219 ± 0.019°
• γ: 90.27 ± 0.02°
• Cell volume: 557.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1549
• Residual factor for significantly intense reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.3586
• Weighted residual factors for all reflections included in the refinement: 0.3851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No