Crystallography Open Database

Information card for entry 1514669

Preview

Coordinates	1514669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 O8
Calculated formula	C36 H34 O8
SMILES	COc1cc(OC)c2c(c1)C1=C(c3cc(OC)cc(c3)OC)c3c(C1=C2c1cc(OC)cc(c1)OC)cc(cc3OC)OC
Title of publication	C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil
Authors of publication	Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2369
a	11.38 ± 0.003 Å
b	8.787 ± 0.002 Å
c	15.36 ± 0.005 Å
α	90°
β	111.613 ± 0.003°
γ	90°
Cell volume	1428 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
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	0.1671
Residual factor for significantly intense reflections	0.1478
Weighted residual factors for significantly intense reflections	0.4388
Weighted residual factors for all reflections included in the refinement	0.4444
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	0.7107 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.	1514669.cif
110218	2014-04-18	cif/ Adding structures of 1514666, 1514667, 1514668, 1514669, 1514670, 1514671, 1514672 via cif-deposit CGI script.	1514669.cif