Crystallography Open Database

Information card for entry 4030342

Preview

Coordinates	4030342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N4 S
Calculated formula	C20 H14 N4 S
SMILES	S1N(c2ccccc2)C2=Nc3ccccc3N2C\1=N\c1ccccc1
Title of publication	A one-pot multistep cyclization yielding thiadiazoloimidazole derivatives
Authors of publication	Samanta, Debabrata; Rana, Anup; Bats, Jan W.; Schmittel, Michael
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2014
Journal volume	10
Pages of publication	2989
a	11.9769 ± 0.0012 Å
b	6.797 ± 0.0007 Å
c	19.8608 ± 0.0019 Å
α	90°
β	90.491 ± 0.002°
γ	90°
Cell volume	1616.7 ± 0.3 Å³
Cell temperature	186 ± 2 K
Ambient diffraction temperature	186 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1359
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030342.cif
128789	2014-12-17	cif/ Adding structures of 4030342 via cif-deposit CGI script.	4030342.cif