Information card for entry 4033906

Structure parameters

• Formula: C22 H20 N4 O11
• Calculated formula: C22 H20 N4 O11
• SMILES: C1=C[C@H](O)C[C@H]2[NH+]3C[C@@H](O)[C@@]12c1c(C3)cc2OCOc2c1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C1=C[C@@H](O)C[C@@H]2[NH+]3C[C@H](O)[C@]12c1c(C3)cc2OCOc2c1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Application of Electrocyclic Ring-Opening and Desymmetrizing Nucleophilic Trappings of meso-6,6-Dibromobicyclo[3.1.0]hexanes to Total Syntheses of Crinine and Haemanthamine Alkaloids.
• Authors of publication: Lan, Ping; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3431 - 3466
• a: 8.6279 ± 0.0001 Å
• b: 26.7808 ± 0.0005 Å
• c: 9.8839 ± 0.0002 Å
• α: 90°
• β: 110.472 ± 0.001°
• γ: 90°
• Cell volume: 2139.55 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No