Crystallography Open Database

Information card for entry 7160819

Preview

Coordinates	7160819.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(3-chlorophenyl)-4-(pyridin-2-yloxy)-1,2,4-thiadiazol-5(4H)-one
Formula	C13 H8 Cl N3 O2 S
Calculated formula	C13 H8 Cl N3 O2 S
Title of publication	Access to 4-(pyridin-2-yloxy)-1,2,4-thiadiazol-5(4H)-ones via amidoxime O-heteroarylation/cyclization reactions sequence
Authors of publication	Solodyankina, Olga V.; Baykova, Svetlana O.; Baykov, Sergey; Togyzbayeva, Nurila; Zhussupova, Leilya; Novikov, Mikhail Sergeevich; Turmanov, Rakhymjan; Boyarskiy, Vadim
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	27.1298 ± 0.0012 Å
b	6.4573 ± 0.0002 Å
c	8.0989 ± 0.0003 Å
α	90°
β	114.245 ± 0.005°
γ	90°
Cell volume	1293.67 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
303053 (current)	2025-10-28	cif/ Adding structures of 7160818, 7160819, 7160820, 7160821 via cif-deposit CGI script.	7160819.cif