Crystallography Open Database

Information card for entry 7246386

Preview

Coordinates	7246386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 F2 O2 S
Calculated formula	C16 H12 F2 O2 S
SMILES	c1c(ccc(c1)C(=O)CSCC(=O)c1ccc(cc1)F)F
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	31.4723 ± 0.0003 Å
b	8.4394 ± 0.0005 Å
c	5.347 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1420.2 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294.15 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	7246386.cif