Crystallography Open Database

Information card for entry 1513555

Preview

Coordinates	1513555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Cl2 O
Calculated formula	C16 H10 Cl2 O
SMILES	Clc1cc(Cl)cc(C(=C)c2c3c(oc2)cccc3)c1
Title of publication	Benzofuran derivatives from alkynyl-substituted benzynes and aryl halides.
Authors of publication	Yuan, Weiming; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	193 - 195
a	7.8959 ± 0.0011 Å
b	13.193 ± 0.0018 Å
c	25.493 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2655.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	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.	1513555.cif
104704	2014-03-11	cif/ Adding structures of 1513555 via cif-deposit CGI script.	1513555.cif