Crystallography Open Database

Information card for entry 1552942

Preview

Coordinates	1552942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H51 N5 O7
Calculated formula	C31 H51 N5 O7
SMILES	O=C1N2[C@@H]([C@H]3[C@@H]4O[C@@]4([C@@H](N4[C@H]3[C@H](C2)CCC4)C#N)[C@@H]2N3[C@@H]4[C@@H]([C@@H]5N(C(=O)CCC5)C[C@@H]4CC2)CCC3)CCC1.O.O.O.O
Title of publication	Alopecuroides A‒E, Matrine-Type Alkaloid Dimers from the Aerial Parts of Sophora alopecuroides
Authors of publication	Fan, Chun-Lin; Zhang, Yu-Bo; Chen, Ye; Xie, Pei; Wang, Guo-Cai; Tian, Hai-Yan; Li, Yao-Lan; Huang, Xiao-Jun; Zhang, Xiao-Qi; Li, Zhi-Yong; Liu, Jun-Shan; Ye, Wen-Cai; Chen, Wei-Min
Journal of publication	Journal of Natural Products
Year of publication	2019
a	27.9421 ± 0.0002 Å
b	14.47187 ± 0.00013 Å
c	7.75513 ± 0.00006 Å
α	90°
β	90°
γ	90°
Cell volume	3135.98 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
231090 (current)	2019-11-21	cif/ Adding structures of 1552942 via cif-deposit CGI script.	1552942.cif