Crystallography Open Database

Information card for entry 1561076

Preview

Coordinates	1561076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 O2 S
Calculated formula	C14 H12 N2 O2 S
SMILES	s1c(nc2c1cccc2)N.O=C(O)c1ccccc1
Title of publication	Role of S…O non-bonded interaction in controlling supramolecular assemblies in a new series of 2-aminobenzothiazole based organic salts/ co-crystals
Authors of publication	Yadav, Priyanka; Patel, Vatsa; Ballabh, Amar
Journal of publication	Journal of Solid State Chemistry
Year of publication	2018
Journal volume	263
Pages of publication	231 - 238
a	9.25 ± 0.02 Å
b	8.45 ± 0.02 Å
c	16.95 ± 0.05 Å
α	90°
β	93.7 ± 0.2°
γ	90°
Cell volume	1322 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0729
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1972
Weighted residual factors for all reflections included in the refinement	0.205
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation probe	x-ray
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
263084 (current)	2021-03-17	cif/ Adding structures of 1561070, 1561071, 1561072, 1561073, 1561074, 1561075, 1561076, 1561077, 1561078 via cif-deposit CGI script.	1561076.cif