Information card for entry 2244069

Structure parameters

• Chemical name: 9,10-Dimethoxy-5,6-dihydro-2H-7λ^5^-[1,3]dioxolo[4,5-<i>g</i>]isoquinolino[3,2-<i>a</i>]isoquinolin-7-ylium chloride methanol monosolvate
• Formula: C21 H22 Cl N O5
• Calculated formula: C21 H22 Cl N O5
• SMILES: [Cl-].O(c1c2c(cc3[n+](c2)CCc2c3cc3OCOc3c2)ccc1OC)C.OC
• Title of publication: A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis
• Authors of publication: Kornilova, Tatiana; Glebov, Viktor; Castañeda, Raúl; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 7.332 ± 0.002 Å
• b: 9.886 ± 0.003 Å
• c: 13.27 ± 0.004 Å
• α: 93.359 ± 0.008°
• β: 102.703 ± 0.008°
• γ: 92.41 ± 0.008°
• Cell volume: 935.2 ± 0.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0946
• 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