Crystallography Open Database

Information card for entry 1552943

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Structure parameters

Formula	C32 H47 N5 O4
Calculated formula	C32 H47 N5 O4
SMILES	O1[C@@]2([C@H]1[C@@H]1[C@@H]3N([C@@H]2C#N)CCC[C@@H]3[C@@H]2N(C(=O)CCC2)C1)[C@H]1N2CCC[C@@H]3[C@H]2[C@@H]([C@@H]2N(C(=O)CCC2)C3)CC1.OC
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	8.24073 ± 0.00009 Å
b	13.46168 ± 0.00014 Å
c	12.86894 ± 0.00014 Å
α	90°
β	94.5223 ± 0.001°
γ	90°
Cell volume	1423.16 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552943.cif
231091	2019-11-21	cif/ Adding structures of 1552943 via cif-deposit CGI script.	1552943.cif