Information card for entry 4133642

Structure parameters

• Formula: C20 H22 Br N3 O7
• Calculated formula: C20 H22 Br N3 O7
• SMILES: Brc1c([C@@H]2[C@@H](N3N(C(=O)N(C3=O)C)C)[C@@H]3OC(O[C@@H]3[C@H]3O[C@@H]23)(C)C)cc2OCOc2c1.Brc1c([C@H]2[C@H](N3N(C(=O)N(C3=O)C)C)[C@H]3OC(O[C@H]3[C@@H]3O[C@H]23)(C)C)cc2OCOc2c1
• Title of publication: Enantioselective Synthesis of Isocarbostyril Alkaloids and Analogs Using Catalytic Dearomative Functionalization of Benzene.
• Authors of publication: Bingham, Tanner W.; Hernandez, Lucas W.; Olson, Daniel G.; Svec, Riley L.; Hergenrother, Paul J.; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 657 - 670
• a: 10.4462 ± 0.0005 Å
• b: 16.5828 ± 0.0008 Å
• c: 12.4288 ± 0.0006 Å
• α: 90°
• β: 105.487 ± 0.002°
• γ: 90°
• Cell volume: 2074.83 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No