Information card for entry 1519655

Structure parameters

• Formula: C20 H16 Br N O4
• Calculated formula: C20 H16 Br N O4
• SMILES: Brc1ccc(cc1)N1[C@H]2c3c(cccc3)[C@@H]1C(=C2C(=O)OC)C(=O)OC
• Title of publication: Visible-light induced isoindoles formation to trigger intermolecular diels-alder reactions in the presence of air.
• Authors of publication: Lin, Chao; Zhen, Le; Cheng, Yong; Du, Hong-Jin; Zhao, Hui; Wen, Xiaoan; Kong, Ling-Yi; Xu, Qing-Long; Sun, Hongbin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2684 - 2687
• a: 14.0307 ± 0.0016 Å
• b: 8.5721 ± 0.001 Å
• c: 15.203 ± 0.003 Å
• α: 90°
• β: 109.89 ± 0.001°
• γ: 90°
• Cell volume: 1719.4 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No