Crystallography Open Database

Information card for entry 4034660

Preview

Coordinates	4034660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 F5 N S
Calculated formula	C12 H6 F5 N S
SMILES	s1c(c(nc1)C)/C=C/c1c(F)c(F)c(F)c(F)c1F
Title of publication	Palladium-Catalyzed Template Directed C-5 Selective Olefination of Thiazoles.
Authors of publication	Achar, Tapas Kumar; Biswas, Jyoti Prasad; Porey, Sandip; Pal, Tapas; Ramakrishna, Kankanala; Maiti, Siddhartha; Maiti, Debabrata
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	8315 - 8321
a	7.4999 ± 0.0002 Å
b	10.9169 ± 0.0006 Å
c	14.4193 ± 0.0007 Å
α	78.395 ± 0.004°
β	81.878 ± 0.003°
γ	82.656 ± 0.003°
Cell volume	1138.82 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1755
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
250444 (current)	2020-04-07	cif/4 Fixing Z values and formulae	4034660.cif
223137	2019-11-04	cif/ Adding structures of 4034660 via cif-deposit CGI script.	4034660.cif