Information card for entry 4033913

Structure parameters

• Formula: C24 H24 N4 O12
• Calculated formula: C24 H24 N4 O12
• SMILES: C1=C[C@H](OC)C[C@H]2[NH+](C)C[C@@]3(O)[C@@]12c1cc2OCOc2cc1CO3.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C1=C[C@@H](OC)C[C@@H]2[NH+](C)C[C@]3(O)[C@]12c1cc2OCOc2cc1CO3.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: 14.1046 ± 0.0002 Å
• b: 7.5282 ± 0.0001 Å
• c: 23.5058 ± 0.0003 Å
• α: 90°
• β: 98.4742 ± 0.0009°
• γ: 90°
• Cell volume: 2468.65 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No