Information card for entry 2243932

Structure parameters

• Chemical name: (3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-Dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium trifluoromethanesulfonate
• Formula: C31 H28 F3 N O5 S
• Calculated formula: C31 H28 F3 N O5 S
• SMILES: C1[C@@]23c4c([C@@H]([C@@H]5[C@H]6C=C[C@@](C[N+]1(Cc1ccccc1)Cc1ccccc1)([C@H]25)O6)O3)cccc4.C(F)(F)(F)S(=O)(=O)[O-].C1[C@]23c4c([C@H]([C@H]5[C@@H]6C=C[C@](C[N+]1(Cc1ccccc1)Cc1ccccc1)([C@@H]25)O6)O3)cccc4.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Crystal structure and Hirshfeld surface analysis of (3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium trifluoromethanesulfonate
• Authors of publication: Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Mlowe, Sixberth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• a: 11.1507 ± 0.0009 Å
• b: 18.4653 ± 0.0015 Å
• c: 12.8519 ± 0.001 Å
• α: 90°
• β: 91.786 ± 0.004°
• γ: 90°
• Cell volume: 2644.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes