Crystallography Open Database

Information card for entry 1552488

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Structure parameters

Formula	C13 H15 N3 O5 S
Calculated formula	C13 H15 N3 O5 S
SMILES	s1c2c(nc(n(c2=O)CC(=O)OC(C)(C)C)C)c(N(=O)=O)c1
Title of publication	Chemical Space Exploration around Thieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one Scaffold Led to a Novel Class of Highly Active <i>Clostridium difficile</i> Inhibitors.
Authors of publication	Shao, Xuwei; AbdelKhalek, Ahmed; Abutaleb, Nader S.; Velagapudi, Uday Kiran; Yoganathan, Sabesan; Seleem, Mohamed N.; Talele, Tanaji T.
Journal of publication	Journal of medicinal chemistry
Year of publication	2019
a	12.3726 ± 0.0007 Å
b	11.22 ± 0.0006 Å
c	10.9487 ± 0.0006 Å
α	90°
β	99.0665 ± 0.0008°
γ	90°
Cell volume	1500.92 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1552488.cif
219592	2019-10-28	cif/ Adding structures of 1552488 via cif-deposit CGI script.	1552488.cif