Crystallography Open Database

Information card for entry 4026910

Preview

Coordinates	4026910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl N4 O2
Calculated formula	C16 H13 Cl N4 O2
SMILES	Clc1cccc(N(=O)=O)c1c1n(nnc1C)Cc1ccccc1
Title of publication	Synthesis and Computational Analysis of Densely Functionalized Triazoles Using o-Nitrophenylalkynes
Authors of publication	Melissa L. McIntosh; Ryne C. Johnston; Ommidala Pattawong; Bradley O. Ashburn; Michael R. Naffziger; Paul Ha-Yeon Cheong; Rich G. Carter
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1101 - 1112
a	30.931 ± 0.006 Å
b	7.4285 ± 0.0013 Å
c	14.506 ± 0.003 Å
α	90°
β	113.436 ± 0.002°
γ	90°
Cell volume	3058.1 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0709
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026910.cif
80968	2013-04-11	cif/ Adding structures of 4026910 via cif-deposit CGI script.	4026910.cif