Crystallography Open Database

Information card for entry 7061228

Preview

Coordinates	7061228.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,7,8,9-tetrafluoro-2-(perfluorophenyl)thiazolo[5,4-c]isoquinoline
Formula	C16 H F9 N2 S
Calculated formula	C16 H F9 N2 S
SMILES	s1c(nc2c1ncc1c2c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Straightforward synthesis of thiazolo[5,4-c]isoquinolines from dithiooxamide and 2-halobenzaldehydes
Authors of publication	Costa, Letícia D.; Guieu, Samuel; Faustino, Maria do Amparo F.; Tomé, Augusto C.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	8
Pages of publication	3602 - 3615
a	13.3364 ± 0.0018 Å
b	5.081 ± 0.0007 Å
c	21.565 ± 0.003 Å
α	90°
β	104.017 ± 0.005°
γ	90°
Cell volume	1417.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1116
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2396
Weighted residual factors for all reflections included in the refinement	0.2635
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
273382 (current)	2022-03-05	cif/ Updating files of 7061219, 7061220, 7061221, 7061222, 7061223, 7061224, 7061225, 7061226, 7061227, 7061228, 7061229, 7061230 Original log message: Adding full bibliography for 7061219--7061230.cif.	7061228.cif
272178	2022-01-21	cif/ Adding structures of 7061219, 7061220, 7061221, 7061222, 7061223, 7061224, 7061225, 7061226, 7061227, 7061228, 7061229, 7061230 via cif-deposit CGI script.	7061228.cif