Crystallography Open Database

Information card for entry 7215752

Preview

Coordinates	7215752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 N3 O3
Calculated formula	C9 H7 N3 O3
SMILES	c1cccc(c1n1cc(C(=O)O)nn1)O
Title of publication	Substituent effect on the formation of helical to layered hydrogen bond network in hydroxyl and carboxyl substituted 1-aryl-1H-1,2,3-triazoles.
Authors of publication	Sankararaman, Sethuraman; V, Ramkumar; Sureshbabu, Beemineni
Journal of publication	CrystEngComm
Year of publication	2014
a	14.5117 ± 0.0007 Å
b	5.1416 ± 0.0002 Å
c	12.3092 ± 0.0006 Å
α	90°
β	107.607 ± 0.002°
γ	90°
Cell volume	875.41 ± 0.07 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
180488 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/57.	7215752.cif
112952	2014-05-07	cif/ Adding structures of 7215749, 7215750, 7215751, 7215752, 7215753, 7215754 via cif-deposit CGI script.	7215752.cif