Crystallography Open Database

Information card for entry 1559433

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Structure parameters

Formula	C9 H15 Cl3 N2 O S
Calculated formula	C9 H15 Cl3 N2 O S
SMILES	C(#N)[C@H](CCC(Cl)(Cl)Cl)NS(C(C)(C)C)=O
Title of publication	Structure–Activity Relationships for the Marine Natural Product Sintokamides: Androgen Receptor N-Terminus Antagonists of Interest for Treatment of Metastatic Castration-Resistant Prostate Cancer
Authors of publication	Yan, Luping; Banuelos, Carmen A.; Mawji, Nasrin R.; Patrick, Brian O.; Sadar, Marianne D.; Andersen, Raymond J.
Journal of publication	Journal of Natural Products
Year of publication	2020
a	5.7834 ± 0.0002 Å
b	9.614 ± 0.0004 Å
c	12.3417 ± 0.0004 Å
α	90°
β	102.028 ± 0.002°
γ	90°
Cell volume	671.15 ± 0.04 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0196
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559433.cif
258657	2020-10-31	cif/ Adding structures of 1559433 via cif-deposit CGI script.	1559433.cif