Crystallography Open Database

Information card for entry 7152244

Preview

Coordinates	7152244.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-fluoro-5-(4-methylphenyl)-2-phenyl-4-(phenylethynyl)furan
Chemical name	3-fluoro-5-(4-methylphenyl)-2-phenyl-4-(phenylethynyl)furan
Formula	C25 H17 F O
Calculated formula	C25 H17 F O
SMILES	Fc1c(oc(c1C#Cc1ccccc1)c1ccc(cc1)C)c1ccccc1
Title of publication	Room temperature syntheses of entirely diverse substituted β-fluorofurans.
Authors of publication	Li, Yan; Wheeler, Kraig A.; Dembinski, Roman
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	12
Pages of publication	2395 - 2408
a	13.0824 ± 0.0006 Å
b	5.1563 ± 0.0002 Å
c	26.5341 ± 0.0012 Å
α	90°
β	93.297 ± 0.003°
γ	90°
Cell volume	1786.94 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0668
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152244.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152244.cif
52025	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7152242, 7152243, 7152244 via cif-deposit CGI script.	7152244.cif