Information card for entry 2108590

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>R</i>,6<i>aS</i>,7<i>R</i>, 7<i>aR</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,11<i>S</i>,11<i>aR</i>, 12<i>R</i>,12<i>aR</i>,13<i>R</i>,14<i>S</i>)-1-ethyl-4,8,9,11,11a-pentahydroxy -6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-2<i>H</i>-3,6a,12- (epiethane[1,1,2]triyl)-7, 9-methanonaphtho[2,3-<i>b</i>]azocin-1-ium chloride monohydrate
• Formula: C25 H44 Cl N O10
• Calculated formula: C25 H44 Cl N O10
• Title of publication: Supramolecular structure, <i>in vivo</i> biological activities and molecular-docking-based potential cardiotoxic exploration of aconine hydrochloride monohydrate as a novel salt form
• Authors of publication: Li, Han-qing; Xu, Jia-yin; Gao, Yuan-yuan; Jin, Liang; Chen, Jian-ming; Chen, Feng-zheng
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 16.3296 ± 0.0002 Å
• b: 16.3759 ± 0.0004 Å
• c: 31.1186 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8321.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes