Information card for entry 4034916

Structure parameters

• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O1[C@]2(OO[C@@H]1C[C@@H](c1ccccc1)C2)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: 5.8015 ± 0.0009 Å
• b: 7.985 ± 0.0012 Å
• c: 22.001 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1019.2 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No