Information card for entry 2242679

Structure parameters

• Chemical name: Crystal structure and Hirshfeld surface analysis of dimethyl (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate, dimethyl (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate
• Formula: C18 H16 F3 N O7
• Calculated formula: C18 H16 F3 N O7
• SMILES: C12([C@]34C=C[C@@H](C1([C@H]1C=C[C@]2(CN(C3)C(=O)C(F)(F)F)O1)C(=O)OC)O4)C(=O)OC
• Title of publication: Crystal structure and Hirshfeld surface analysis of dimethyl (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate
• Authors of publication: Atioğlu, Zeliha; Akkurt, Mehmet; Toze, Flavien A. A.; Dorovatovskii, Pavel V.; Guliyeva, Narmina A.; Panahova, Humay M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1599 - 1604
• a: 8.7661 ± 0.0002 Å
• b: 11.2908 ± 0.0003 Å
• c: 17.5089 ± 0.0004 Å
• α: 90°
• β: 96.021 ± 0.001°
• γ: 90°
• Cell volume: 1723.41 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes