Information card for entry 4034918

Structure parameters

• Formula: C17 H21 N O7
• Calculated formula: C17 H21 N O7
• SMILES: O1[C@]2(OO[C@@]1(CC[C@@]2(C(=O)OCC)Cc1ccc(N(=O)=O)cc1)C)C.O1[C@@]2(OO[C@]1(CC[C@]2(C(=O)OCC)Cc1ccc(N(=O)=O)cc1)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: 8.1003 ± 0.0016 Å
• b: 9.038 ± 0.002 Å
• c: 12.516 ± 0.004 Å
• α: 100.87 ± 0.02°
• β: 106.9 ± 0.02°
• γ: 93.36 ± 0.02°
• Cell volume: 854.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No