Information card for entry 1508768

Structure parameters

• Formula: C21 H36 I N O5
• Calculated formula: C21 H36 I N O5
• SMILES: IC[C@@H]1OC(=O)[C@@](O)([C@H]1C(C)C)C(=O)[O-].[NH2+](C1CCCCC1)C1CCCCC1.IC[C@H]1OC(=O)[C@](O)([C@@H]1C(C)C)C(=O)[O-].[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Cu(II)-Catalyzed Aerobic Hydroperoxidation of Meldrum's Acid Derivatives and Application in Intramolecular Oxidation: A Conceptual Blueprint for O(2)/H(2) Dihydroxylation.
• Authors of publication: Krabbe, Scott W.; Do, Dung T.; Johnson, Jeffrey S.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5932 - 5935
• a: 13.3142 ± 0.0002 Å
• b: 16.8691 ± 0.0003 Å
• c: 10.6959 ± 0.0002 Å
• α: 90°
• β: 104.18 ± 0.001°
• γ: 90°
• Cell volume: 2329.09 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No