Information card for entry 7212957

Structure parameters

• Formula: C21 H17 N O5 S
• Calculated formula: C21 H17 N O5 S
• SMILES: S1c2ccccc2N2C(=O)c3ccccc3[C@@H]3[C@]12[C@H]([C@@H]3C(=O)OC)C(=O)OC.S1c2ccccc2N2C(=O)c3ccccc3[C@H]3[C@@]12[C@@H]([C@H]3C(=O)OC)C(=O)OC
• 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: 9.28 ± 0.002 Å
• b: 11.797 ± 0.002 Å
• c: 16.781 ± 0.003 Å
• α: 90°
• β: 95.03 ± 0.03°
• γ: 90°
• Cell volume: 1830 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.1235
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No