Information card for entry 2022985

Structure parameters

• Chemical name: Diethyl (3a<i>S</i>,3a1<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,9a<i>S</i>)-3a1,5,6,6a-tetrahydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isochromene-4,5-dicarboxylate
• Formula: C18 H22 O7
• Calculated formula: C18 H22 O7
• Title of publication: Crystal structure and Hirshfeld surface analysis of dieth-yl (3a<i>S</i>,3<i>a</i>1<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,9a<i>S</i>)-3a1,5,6,6a-tetra-hydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,7<i>H</i>-3a,6:7,9a-di-epoxy-benzo[<i>de</i>]isochromene-4,5-di-carboxyl-ate.
• Authors of publication: Sadikhova, Nurlana D.; Atioğlu, Zeliha; Guliyeva, Narmina A.; Podrezova, Alexandra G.; Nikitina, Eugeniya V.; Akkurt, Mehmet; Bhattarai, Ajaya
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 1
• Pages of publication: 83 - 87
• a: 7.1566 ± 0.0004 Å
• b: 14.1907 ± 0.0009 Å
• c: 16.2737 ± 0.001 Å
• α: 90°
• β: 91.329 ± 0.002°
• γ: 90°
• Cell volume: 1652.27 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0709
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1185
• 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: Yes