Crystallography Open Database

Information card for entry 7208073

7208072 << 7208073 >> 7208074

Preview

Coordinates	7208073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N3 O2
Calculated formula	C11 H11 N3 O2
SMILES	c1nncn1c1cccc(c1)C(=O)OCC
Title of publication	Reaction of aminobenzoate esters with N,N′-dimethylformamide azine dihydrochloride: crucial influence of intramolecular hydrogen bonding for the formation of 1,2,4-triazoles
Authors of publication	Railliet, Antoine P.; Safin, Damir A.; Robeyns, Koen; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	14
Pages of publication	4812
a	18.5835 ± 0.0014 Å
b	5.4789 ± 0.0005 Å
c	20.2394 ± 0.0019 Å
α	90°
β	90.425 ± 0.008°
γ	90°
Cell volume	2060.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180411 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/80.	7208073.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208073.cif
62785	2012-07-09	cif/ Adding structures of 7208071, 7208072, 7208073 via cif-deposit CGI script.	7208073.cif