Crystallography Open Database

Information card for entry 1558570

Preview

Coordinates	1558570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 O6
Calculated formula	C23 H36 O6
SMILES	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)CO.O
Title of publication	Triple-Negative Breast Cancer Cells Exhibit Differential Sensitivity to Cardenolides from <i>Calotropis gigantea</i>.
Authors of publication	Pederson, Petra J.; Cai, Shengxin; Carver, Chase; Powell, Douglas R.; Risinger, April L.; Grkovic, Tanja; O'Keefe, Barry R; Mooberry, Susan L.; Cichewicz, Robert H.
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	7
Pages of publication	2269 - 2280
a	7.6298 ± 0.0004 Å
b	7.8915 ± 0.0004 Å
c	16.7699 ± 0.0009 Å
α	90°
β	94.598 ± 0.002°
γ	90°
Cell volume	1006.48 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254778 (current)	2020-08-04	cif/ Updating files of 1558566, 1558567, 1558568, 1558569, 1558570, 1558571 Original log message: Adding full bibliography for 1558566--1558571.cif.	1558570.cif
254217	2020-07-12	cif/ Adding structures of 1558570 via cif-deposit CGI script.	1558570.cif