Information card for entry 2226264

Structure parameters

• Chemical name: 8a-Methyl-5,6,8,8a,9,10-hexahydro-10,12a- epoxyisoindolo[1,2-<i>a</i>]isoquinolinium iodide
• Formula: C17 H18 I N O
• Calculated formula: C17 H18 I N O
• SMILES: [I-].O1[C@@H]2C[C@@]3(C[N+]4CCc5c(cccc5)C=4[C@]13C=C2)C.[I-].O1[C@H]2C[C@]3(C[N+]4CCc5c(cccc5)C=4[C@@]13C=C2)C
• Title of publication: 8a-Methyl-5,6,8,8a,9,10-hexahydro-10,12a-epoxyisoindolo[1,2-<i>a</i>]isoquinolinium iodide
• Authors of publication: Toze, Flavien A. A.; Ershova, Julya D.; Obushak, Mykola D.; Zubkov, Fedor I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1388 - o1389
• a: 15.5047 ± 0.0006 Å
• b: 8.0757 ± 0.0003 Å
• c: 25.1874 ± 0.0012 Å
• α: 90°
• β: 104.204 ± 0.001°
• γ: 90°
• Cell volume: 3057.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes