Crystallography Open Database

Information card for entry 1504959

Preview

Structure parameters

Formula	C21 H15 N3 O
Calculated formula	C21 H15 N3 O
SMILES	O=C(c1nn(nc1c1ccccc1)c1ccccc1)c1ccccc1
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	7.5488 ± 0.0005 Å
b	11.1814 ± 0.0008 Å
c	39.297 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3316.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504959.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.	1504959.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504959.cif
42501	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504959 via cif-deposit CGI script.	1504959.cif