Crystallography Open Database

Information card for entry 7061222

Preview

Coordinates	7061222.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,9-dichloro-2-(2,3,6-trichlorophenyl)thiazolo[5,4-c]isoquinoline
Formula	C16 H5 Cl5 N2 S
Calculated formula	C16 H5 Cl5 N2 S
SMILES	s1c2ncc3c(c2nc1c1c(Cl)c(Cl)ccc1Cl)c(Cl)ccc3Cl
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	12.0604 ± 0.0012 Å
b	18.5095 ± 0.0016 Å
c	7.598 ± 0.0006 Å
α	90°
β	108.203 ± 0.003°
γ	90°
Cell volume	1611.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0992
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	7061222.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.	7061222.cif