Crystallography Open Database

Information card for entry 4026836

Preview

Coordinates	4026836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O4
Calculated formula	C17 H16 O4
SMILES	c1(cc2c(cc(cc2o1)OC)OC)c1ccc(cc1)OC
Title of publication	Regioselective Preparation of Benzo[b]furans from Phenols and α-Bromoketones
Authors of publication	Leire Arias; Yosu Vara; Fernando P. Cossío
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	266 - 275
a	10.0851 ± 0.0004 Å
b	10.1437 ± 0.0003 Å
c	15.5003 ± 0.0007 Å
α	71.158 ± 0.004°
β	71.357 ± 0.004°
γ	87.168 ± 0.003°
Cell volume	1419.4 ± 0.11 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.851
Diffraction radiation probe	x-ray
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026836.cif
80890	2013-04-11	cif/ Adding structures of 4026836 via cif-deposit CGI script.	4026836.cif