Crystallography Open Database

Information card for entry 2108590

Preview

Coordinates	2108590.cif
Structure factors	2108590.hkl
Original IUCr paper	HTML

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 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 F_obs	Yes

Version history

Revision	Date	Message	Files
249434 (current)	2020-03-17	cif/ hkl/ Adding structures of 2108590 via cif-deposit CGI script.	2108590.cif 2108590.hkl