Crystallography Open Database

Information card for entry 1551277

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Structure parameters

Formula	C22 H31 Cl O3
Calculated formula	C22 H31 Cl O3
SMILES	ClCC(=O)O[C@H]1[C@@]2([C@@H](CC[C@]3([C@H]([C@@H](C1)C(=C)C=C)C)[C@H]2C(=O)CC3)C)C
Title of publication	Diverse compounds from pleuromutilin lead to a thioredoxin inhibitor and inducer of ferroptosis
Authors of publication	Evijola Llabani; Robert W. Hicklin; Hyang Yeon Lee; Stephen E. Motika; Lisa A. Crawford; Eranthie Weerapana; Paul J. Hergenrother
Journal of publication	Nature Chemistry
Year of publication	2019
Journal volume	11
Pages of publication	521 - 532
a	13.1784 ± 0.0016 Å
b	13.1784 ± 0.0016 Å
c	9.8668 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	1484 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215756 (current)	2019-06-07	cif/ hkl/ Adding structures of 1551277 via cif-deposit CGI script.	1551277.cif 1551277.hkl