Crystallography Open Database

Information card for entry 4026837

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Structure parameters

Formula	C17 H16 O4
Calculated formula	C17 H16 O4
SMILES	c1c(c2c(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	7.2747 ± 0.0005 Å
b	8.8758 ± 0.0005 Å
c	11.9601 ± 0.0009 Å
α	109.342 ± 0.006°
β	105.211 ± 0.006°
γ	92.871 ± 0.005°
Cell volume	695.13 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0537
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026837.cif
178447	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.	4026837.cif
80891	2013-04-11	cif/ Adding structures of 4026837 via cif-deposit CGI script.	4026837.cif