Information card for entry 7212956

Structure parameters

• Formula: C18 H12 N2 O2
• Calculated formula: C18 H12 N2 O2
• SMILES: c12ccccc1O[C@]13[C@@H](c4c(cccc4)C(=O)N23)[C@H](C1)C#N.c12ccccc1O[C@@]13[C@H](c4c(cccc4)C(=O)N23)[C@@H](C1)C#N
• Title of publication: Syntheses and electronic structures of benzannelated isoquinolinones and their photoinduced cycloaddition reactions with electron deficient alkenes †
• Authors of publication: Ling, Ke-Qing; Chen, Xian-Yang; Fun, Hoong-Kun; Huang, Xiao-Ying; Xu, Jian-Hua
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 4147
• a: 14.487 ± 0.002 Å
• b: 8.605 ± 0.002 Å
• c: 22.048 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2748.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections: 0.1644
• Weighted residual factors for significantly intense reflections: 0.1435
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No