Information card for entry 1558023

Structure parameters

• Formula: C5 H8 O5
• Calculated formula: C5 H8 O5
• SMILES: O1OC(=O)CCC1(OO)C
• Title of publication: Synthesis of unstrained Criegee intermediates: inverse α-effect and other protective stereoelectronic forces can stop Baeyer‒Villiger rearrangement of γ-hydroperoxy-γ-peroxylactones
• Authors of publication: Vil', Vera A.; Barsegyan, Yana A.; Kuhn, Leah; Ekimova, Maria V.; Semenov, Egor A.; Korlyukov, Alexander A.; Terent'ev, Alexander O.; Alabugin, Igor V.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 5313 - 5322
• a: 9.8512 ± 0.0013 Å
• b: 5.7699 ± 0.0008 Å
• c: 11.7734 ± 0.0016 Å
• α: 90°
• β: 102.85 ± 0.003°
• γ: 90°
• Cell volume: 652.45 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No