Information card for entry 4022849

Structure parameters

• Formula: C26 H26 N4 O14
• Calculated formula: C26 H26 N4 O14
• SMILES: c1c(cc(cc1C(=O)OC[C@H]1[C@H]([C@@H]([C@@]2(CCC(C)(C)O2)O1)C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Preparation of the 5/5-Spiroketal of the Ritterazines
• Authors of publication: Douglass F. Taber; Jean-Michel Joerger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3454 - 3457
• a: 5.7996 ± 0.0009 Å
• b: 11.9907 ± 0.0016 Å
• c: 41.103 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2858.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No