Information card for entry 4034919

Structure parameters

• Formula: C12 H18 O7
• Calculated formula: C12 H18 O7
• SMILES: O1O[C@]2(O[C@@]1([C@@](CC2)(CC(=O)O)C(=O)OCC)C)C.O1O[C@@]2(O[C@]1([C@](CC2)(CC(=O)O)C(=O)OCC)C)C
• Title of publication: Ozone-Free Synthesis of Ozonides: Assembling Bicyclic Structures from 1,5-Diketones and Hydrogen Peroxide.
• Authors of publication: Yaremenko, Ivan A.; Gomes, Gabriel Dos Passos; Radulov, Peter S.; Belyakova, Yulia Yu; Vilikotskiy, Anatoliy E.; Vil', Vera A.; Korlyukov, Alexander A.; Nikishin, Gennady I.; Alabugin, Igor V.; Terent'ev, Alexander O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4402 - 4426
• a: 7.9354 ± 0.0005 Å
• b: 16.2482 ± 0.0011 Å
• c: 10.2188 ± 0.0007 Å
• α: 90°
• β: 92.368 ± 0.001°
• γ: 90°
• Cell volume: 1316.45 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No