Information card for entry 1542991

Structure parameters

• Formula: C39 H35 N O9
• Calculated formula: C39 H35 N O9
• SMILES: O(C)c1c(OC)cc2c(c1)[C@H](C(=O)c1ccccc1)[C@H]([C@H]1[C@@H]2N=C(C)c2c1cc(OC(=O)C)cc2OC(=O)C)c1ccc(OC(=O)C)cc1.O(C)c1c(OC)cc2c(c1)[C@@H](C(=O)c1ccccc1)[C@@H]([C@@H]1[C@H]2N=C(C)c2c1cc(OC(=O)C)cc2OC(=O)C)c1ccc(OC(=O)C)cc1
• Title of publication: Convenient One-Step Synthesis of Benzo[c]phenanthridines by Three-Component Reactions of Isochromenylium Tetrafluoroborates and Stilbenes in Acetonitrile.
• Authors of publication: Chen, Gang-Gang; Wei, Jun-Qiang; Yang, Xiaoliang; Yao, Zhu-Jun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1502 - 1505
• a: 11.535 ± 0.002 Å
• b: 12.207 ± 0.002 Å
• c: 24.328 ± 0.003 Å
• α: 90°
• β: 97.723 ± 0.002°
• γ: 90°
• Cell volume: 3394.5 ± 0.9 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: 0.0916
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No