Crystallography Open Database

Information card for entry 7218380

Preview

Coordinates	7218380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H6 Cl N3 O S
Calculated formula	C11 H6 Cl N3 O S
SMILES	c1(ccccc1c1nn2c(nccc2=O)s1)Cl
Title of publication	One-pot synthesis of 5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one derivatives
Authors of publication	Dong, Hong Ru; Gao, Zhong Lian; Li, Rong Shan; Hu, Yi Ming; Dong, Heng Shan; Xie, Zhixiang
Journal of publication	RSC Adv.
Year of publication	2014
a	10.838 ± 0.004 Å
b	4.9244 ± 0.0019 Å
c	20.011 ± 0.007 Å
α	90°
β	98.505 ± 0.006°
γ	90°
Cell volume	1056.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0397
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218380.cif
125069	2014-10-08	cif/ Adding structures of 7218379, 7218380 via cif-deposit CGI script.	7218380.cif