Crystallography Open Database

Information card for entry 1504963

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Structure parameters

Formula	C14 H9 N5 O4
Calculated formula	C14 H9 N5 O4
SMILES	O=N(=O)c1c(n2nnc(c2)c2ccccc2)ccc(N(=O)=O)c1
Title of publication	Efficient synthesis of N-2-aryl-1,2,3-triazole fluorophores via post-triazole arylation.
Authors of publication	Liu, Yuxiu; Yan, Wuming; Chen, Yunfeng; Petersen, Jeffrey L.; Shi, Xiaodong
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	23
Pages of publication	5389 - 5392
a	13.7484 ± 0.001 Å
b	5.8038 ± 0.0005 Å
c	17.2869 ± 0.0014 Å
α	90°
β	90.155 ± 0.001°
γ	90°
Cell volume	1379.37 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504963.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504963.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504963.cif
42505	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504963 via cif-deposit CGI script.	1504963.cif