Crystallography Open Database

Information card for entry 1558571

Preview

Coordinates	1558571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 O9
Calculated formula	C29 H44 O9
SMILES	O[C@@]12[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC[C@@]4([C@H]3CC[C@@]1([C@H](CC2)C1=CC(=O)OC1)C)C
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	6.469 ± 0.0003 Å
b	11.9665 ± 0.0007 Å
c	33.9275 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2626.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1558571.cif
254218	2020-07-12	cif/ Adding structures of 1558571 via cif-deposit CGI script.	1558571.cif