Crystallography Open Database

Information card for entry 8105850

Preview

Coordinates	8105850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Cl N4 O
Calculated formula	C18 H26 Cl N4 O
SMILES	Clc1cn(nc1)[C@@H]1CC(=O)N2[C@@H]([C@@H]3[C@H]4N(CCC3)CCC[C@H]4C2)C1
Title of publication	The crystal structure of a matrine derivative, 13-(4-Cl-pyrrole)-matrine, C18H26ClN4O
Authors of publication	Jing-Min, Ye; Hui-Qing, He; Xu-Hong, Jiang; Zhan-Mei, Liu; Xing-An, Cheng; Zhao-Chang, He
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	785 - 786
a	5.3476 ± 0.0001 Å
b	14.4068 ± 0.0002 Å
c	22.3285 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1720.23 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0372
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278115 (current)	2022-09-23	cif/ Adding structures of 8105850 via cif-deposit CGI script.	8105850.cif