Crystallography Open Database

Information card for entry 4513828

Preview

Coordinates	4513828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H63 N O5 S2
Calculated formula	C37 H63 N O5 S2
SMILES	S(C(=O)C[C@]1(OOC2(C1)CCC(CC2)C(C)(C)C)C)[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1
Title of publication	Five-Membered Ring Peroxide Selectively Initiates Ferroptosis in Cancer Cells.
Authors of publication	Abrams, Rachel P.; Carroll, William L.; Woerpel, K. A.
Journal of publication	ACS chemical biology
Year of publication	2016
Journal volume	11
Journal issue	5
Pages of publication	1305 - 1312
a	6.5242 ± 0.0007 Å
b	18.975 ± 0.002 Å
c	29.829 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3692.7 ± 0.7 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	0.0792
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
183551 (current)	2016-06-17	cif/ Updating files of 4513828 Original log message: Adding full bibliography for 4513828.cif.	4513828.cif
177127	2016-03-03	cif/ Adding structures of 4513828 via cif-deposit CGI script.	4513828.cif