Crystallography Open Database

Information card for entry 1558567

Preview

Coordinates	1558567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H41 N O8 S
Calculated formula	C31 H41 N O8 S
SMILES	S1[C@]2(N=CC1)[C@@]1(O[C@@H]3C[C@]4([C@H](C[C@H]3O[C@@H]1O[C@@H](C2)C)CC[C@@H]1[C@@H]4CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C=O)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	12.537 ± 0.0005 Å
b	12.7632 ± 0.0006 Å
c	18.2961 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2927.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0614
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1345
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.	1558567.cif
254214	2020-07-12	cif/ Adding structures of 1558567 via cif-deposit CGI script.	1558567.cif