Crystallography Open Database

Information card for entry 4026911

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Structure parameters

Formula	C23 H18 N4 O4
Calculated formula	C23 H18 N4 O4
SMILES	O=N(=O)c1c(c(ccc1)c1ccccc1)c1nnn(c1C(=O)OC)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	9.3017 ± 0.0007 Å
b	9.7642 ± 0.0007 Å
c	21.914 ± 0.0016 Å
α	90°
β	92.503 ± 0.001°
γ	90°
Cell volume	1988.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0439
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026911.cif
178448	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.	4026911.cif
80969	2013-04-11	cif/ Adding structures of 4026911 via cif-deposit CGI script.	4026911.cif