Crystallography Open Database

Information card for entry 1506088

Preview

Coordinates	1506088.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-Furan-2-yl-2H-[1,2,3]triazole-4-carbonitrile
Formula	C7 H4 N4 O
Calculated formula	C7 H4 N4 O
SMILES	o1c(c2[nH]nnc2C#N)ccc1
Title of publication	[3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles.
Authors of publication	Gao, Yongnian; Lam, Yulin
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3283 - 3285
a	8.735 ± 0.0009 Å
b	9.2712 ± 0.001 Å
c	8.869 ± 0.0009 Å
α	90°
β	91.718 ± 0.002°
γ	90°
Cell volume	717.92 ± 0.13 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0534
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1506088.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.	1506088.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506088.cif
47987	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506088, 1506089, 1506090, 1506091, 1506092, 1506093, 1506094, 1506095 via cif-deposit CGI script.	1506088.cif