Crystallography Open Database

Information card for entry 1504964

Preview

Coordinates	1504964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N3 O
Calculated formula	C24 H21 N3 O
SMILES	Oc1c(c2n(nnc2C2=CCCCC2)c2ccccc2)c2c(cc1)cccc2
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	10.1475 ± 0.001 Å
b	15.3555 ± 0.0014 Å
c	13.0042 ± 0.0013 Å
α	90°
β	100.217 ± 0.002°
γ	90°
Cell volume	1994.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1504964.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504964.cif
42506	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504964 via cif-deposit CGI script.	1504964.cif