Crystallography Open Database

Information card for entry 7218379

Preview

Coordinates	7218379.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-methoxyphenyl)-5<i>H</i>-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Formula	C12 H9 N3 O2 S
Calculated formula	C12 H9 N3 O2 S
SMILES	C1(=O)C=CN=C2N1N=C(c1ccc(cc1)OC)S2
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	14.1942 ± 0.0013 Å
b	13.4679 ± 0.0013 Å
c	12.894 ± 0.0012 Å
α	90°
β	112.384 ± 0.007°
γ	90°
Cell volume	2279.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7218379.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7218379.cif
125069	2014-10-08	cif/ Adding structures of 7218379, 7218380 via cif-deposit CGI script.	7218379.cif