Crystallography Open Database

Information card for entry 1553294

Preview

Coordinates	1553294.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	celastrusin A
Chemical name	29-O-caffeoyl-friedelin
Formula	C45 H63 N O7
Calculated formula	C45 H63 N O7
SMILES	O=C1CC[C@H]2[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C)C)(C)COC(=O)/C=C/c1ccc(OC(=O)C)c(OC(=O)C)c1)C)C.N#CC
Title of publication	Caffeoyl Triterpenoid Esters as Potential Anti-ischemic Stroke Agents from Celastrus orbiculatus.
Authors of publication	Li, Jin-Long; Wu, Lei; Wu, Jian; Feng, Hong-Xuan; Wang, Hong-Min; Fu, Yan; Zhang, Ru-Jun; Zhang, Hai-Yan; Zhao, Wei-Min
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	11
Pages of publication	2774 - 2779
a	6.3429 ± 0.0001 Å
b	7.2295 ± 0.0001 Å
c	22.835 ± 0.0004 Å
α	86.897 ± 0.001°
β	87.866 ± 0.001°
γ	68.166 ± 0.001°
Cell volume	970.42 ± 0.03 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234065 (current)	2019-11-23	cif/ Adding structures of 1553294 via cif-deposit CGI script.	1553294.cif