Information card for entry 4034920

Structure parameters

• Formula: C12 H18 O7
• Calculated formula: C12 H18 O7
• SMILES: O(C(=O)[C@]1(CC[C@]2(O[C@@]1(OO2)C)C)CC(=O)O)CC.O(C(=O)[C@@]1(CC[C@@]2(O[C@]1(OO2)C)C)CC(=O)O)CC
• 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: 8.7888 ± 0.0005 Å
• b: 9.4369 ± 0.0005 Å
• c: 9.6073 ± 0.0005 Å
• α: 65.552 ± 0.001°
• β: 70.103 ± 0.001°
• γ: 79.802 ± 0.001°
• Cell volume: 681.46 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No