Crystallography Open Database

Information card for entry 7246385

Preview

Coordinates	7246385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O2 S
Calculated formula	C17 H13 N O2 S
SMILES	c1(ccc(cc1)C(=O)c1nc(cs1)c1ccccc1)OC
Title of publication	A panoramic view on synthetic applications of α-oxothioamides: a highly regioselective synthesis of 2-acyl-4-(het)arylthiazoles and thioethers.
Authors of publication	Suresh, Rajaghatta N.; Swaroop, Toreshettahally R.; Gowda, Darshini; Mantelingu, Kempegowda; Rangappa, Kanchugarakoppal S.
Journal of publication	RSC advances
Year of publication	2023
Journal volume	13
Journal issue	8
Pages of publication	4910 - 4916
a	12.4137 ± 0.0006 Å
b	5.556 ± 0.0003 Å
c	21.0115 ± 0.001 Å
α	90°
β	92.6231 ± 0.0019°
γ	90°
Cell volume	1447.66 ± 0.13 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294.15 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	0.0856
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
281302 (current)	2023-03-04	cif/ Adding structures of 7246385, 7246386 via cif-deposit CGI script.	7246385.cif