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Information card for entry 2108590
Preview
| Coordinates | 2108590.cif |
|---|---|
| Structure factors | 2108590.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108590.cif 2108590.hkl |
| 249434 | 2020-03-17 | cif/ hkl/ Adding structures of 2108590 via cif-deposit CGI script. |
2108590.cif 2108590.hkl |
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Users of the data should acknowledge the original authors of the
structural data.