Crystallography Open Database

Information card for entry 1503662

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Structure parameters

Common name	aa_py4os2
Formula	C14 H13 N O3 S2
Calculated formula	C14 H13 N O3 S2
SMILES	S=C(NCc1ccccc1OC)c1occc(=S)c1O
Title of publication	Thioamide hydroxypyrothiones supersede amide hydroxypyrothiones in potency against anthrax lethal factor.
Authors of publication	Agrawal, Arpita; de Oliveira, César Augusto F; Cheng, Yuhui; Jacobsen, Jennifer A.; McCammon, J. Andrew; Cohen, Seth M.
Journal of publication	Journal of medicinal chemistry
Year of publication	2009
Journal volume	52
Journal issue	4
Pages of publication	1063 - 1074
a	13.516 ± 0.006 Å
b	9.108 ± 0.004 Å
c	22.558 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2777 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503662.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503662.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503662.cif
38963	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503662 via cif-deposit CGI script.	1503662.cif