Crystallography Open Database

Information card for entry 2238849

Preview

Coordinates	2238849.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 8-(2,4-dichlorophenyl)-6-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyridine-7-carboxylate
Formula	C16 H13 Cl2 N3 O2
Calculated formula	C16 H13 Cl2 N3 O2
SMILES	CCOC(=O)c1c(C)cn2c(c1c1ccc(cc1Cl)Cl)ncn2
Title of publication	Ethyl 8-(2,4-dichlorophenyl)-6-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyridine-7-carboxylate
Authors of publication	Li, Yang; Sun, Chen; Zhang, Ran
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1796
a	14.693 ± 0.002 Å
b	13.531 ± 0.002 Å
c	16.347 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3250 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238849.cif
92080	2014-01-12	cif/ Adding structures of 2238849 via cif-deposit CGI script.	2238849.cif