Crystallography Open Database

Information card for entry 7226573

Preview

Coordinates	7226573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 O8
Calculated formula	C23 H36 O8
SMILES	C1C[C@@H](C[C@]2(CC[C@@H]3[C@@H]([C@@]12O)CC[C@]1([C@@]3(CC[C@@H]1C1=COC(=O)C=C1)O)C)O)O.O.O.O
Title of publication	Structures and inhibitory activity against breast cancer cells of new bufadienolides from the eggs of toad Bufo bufo gargarizans
Authors of publication	Zhang, Peng-Wei; Tian, Hai-Yan; Nie, Qiu-Lin; Wang, Lei; Zhou, Shi-Wen; Ye, Wen-Cai; Zhang, Dong-Mei; Jiang, Ren-Wang
Journal of publication	RSC Adv.
Year of publication	2016
a	11.8755 ± 0.0003 Å
b	10.7481 ± 0.0002 Å
c	18.0005 ± 0.0004 Å
α	90°
β	104.253 ± 0.002°
γ	90°
Cell volume	2226.84 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
186623 (current)	2016-09-17	cif/ Adding structures of 7226573, 7226574 via cif-deposit CGI script.	7226573.cif