Information card for entry 1503716

Structure parameters

• Formula: C15 H17 N O7
• Calculated formula: C15 H17 N O7
• SMILES: N(=O)(=O)c1ccc(C(=O)OC[C@@]2(OO[C@]3(O[C@@H]2CC3)C)C)cc1.N(=O)(=O)c1ccc(C(=O)OC[C@]2(OO[C@@]3(O[C@H]2CC3)C)C)cc1
• Title of publication: Preparation of bicyclic 1,2,4-trioxanes from gamma,delta-unsaturated ketones.
• Authors of publication: Ramirez, Armando P.; Thomas, Andrew M.; Woerpel, K. A.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 507 - 510
• a: 7.0878 ± 0.0004 Å
• b: 21.6199 ± 0.0013 Å
• c: 9.7231 ± 0.0006 Å
• α: 90°
• β: 102.172 ± 0.001°
• γ: 90°
• Cell volume: 1456.45 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No