Crystallography Open Database

Information card for entry 7151751

Preview

Coordinates	7151751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 F2 O2
Calculated formula	C18 H8 F2 O2
SMILES	c12ccccc1c1c(F)c3c(c4c(cccc4)o3)c(c1o2)F
Title of publication	Synthesis of fluorinated fused benzofurans and benzothiophenes: Smiles-type rearrangement and cyclisation of perfluoro(het)aryl ethers and sulfides.
Authors of publication	Ponce González, Julia; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	7
Pages of publication	2294 - 2305
a	6.198 ± 0.002 Å
b	6.525 ± 0.002 Å
c	15.416 ± 0.005 Å
α	90°
β	97.211 ± 0.004°
γ	90°
Cell volume	618.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1365
Residual factor for significantly intense reflections	0.0949
Weighted residual factors for significantly intense reflections	0.248
Weighted residual factors for all reflections included in the refinement	0.2902
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.6942 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180303 (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 7/15/17.	7151751.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151751.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151751.cif
21253	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151748, 7151749, 7151750, 7151751, 7151752, 7151753, 7151754 via cif-deposit CGI script.	7151751.cif