Crystallography Open Database

Information card for entry 2238918

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Structure parameters

Chemical name	Ethyl 6-methyl-8-phenyl-1,2,4-triazolo[1,5-<i>a</i>]pyridine-7-carboxylate
Formula	C16 H15 N3 O2
Calculated formula	C16 H15 N3 O2
SMILES	CCOC(=O)c1c(C)cn2c(c1c1ccccc1)ncn2
Title of publication	Ethyl 6-methyl-8-phenyl-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	o1812
a	13.401 ± 0.003 Å
b	7.4825 ± 0.0019 Å
c	15.068 ± 0.004 Å
α	90°
β	98.986 ± 0.004°
γ	90°
Cell volume	1492.4 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0656
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238918.cif
176798	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.	2238918.cif
92326	2014-01-12	cif/ Adding structures of 2238918 via cif-deposit CGI script.	2238918.cif