Information card for entry 2011972

Structure parameters

• Common name: protopine hydrochloride
• Chemical name: 5,6,8,14-tetrahydro-14a-hydroxy-7-methyl-1,3-benzodioxolo[5,6-a] -1,3-benzodioxolo[4,5-g]quinolizinium chloride
• Formula: C20 H20 Cl N O5
• Calculated formula: C20 H20 Cl N O5
• SMILES: c1c2c(cc3CC[N+]4(Cc5c6c(ccc5CC4(O)c13)OCO6)C)OCO2.[Cl-]
• Title of publication: Protopine hydrochloride
• Authors of publication: Dostál, Jiří; Žák, Zdirad; Nečas, Marek; Slavík, Jiří; Potáček, Milan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 651 - 652
• a: 6.94 ± 0.001 Å
• b: 17.755 ± 0.001 Å
• c: 13.829 ± 0.002 Å
• α: 90°
• β: 104.18 ± 0.01°
• γ: 90°
• Cell volume: 1652.1 ± 0.4 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: 0.046
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes