Crystallography Open Database

Information card for entry 7241371

Preview

Coordinates	7241371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 N3 O S2
Calculated formula	C11 H9 N3 O S2
SMILES	S(c1nc(c(c(=O)[nH]1)C#N)c1sccc1)CC
Title of publication	Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study
Authors of publication	Al-Wahaibi, Lamya H.; Chakraborty, Kushumita; Al-Shaalan, Nora H.; Syed Majeed, Mohamed Yehya Annavi; Blacque, Olivier; Al-Mutairi, Aamal A.; El-Emam, Ali A.; Percino, M. Judith; Thamotharan, Subbiah
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	60
Pages of publication	36806 - 36817
a	14.5546 ± 0.0002 Å
b	4.9907 ± 0.0005 Å
c	17.1813 ± 0.0003 Å
α	90°
β	113.268 ± 0.002°
γ	90°
Cell volume	1146.5 ± 0.12 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258222 (current)	2020-10-07	cif/ Adding structures of 7241371, 7241372 via cif-deposit CGI script.	7241371.cif