Crystallography Open Database

Information card for entry 1514643

Preview

Coordinates	1514643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O
Calculated formula	C22 H20 O
SMILES	O=Cc1c(CCc2ccccc2)ccc(c1)Cc1ccccc1
Title of publication	Access to congested quaternary centers by Pd-catalyzed intermolecular γ-arylation of unactivated α,β-unsaturated aldehydes
Authors of publication	Franzoni, Ivan; Guénée, Laure; Mazet, Clément
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2619
a	16.0527 ± 0.0003 Å
b	5.5303 ± 0.0001 Å
c	20.7663 ± 0.0007 Å
α	90°
β	115.425 ± 0.002°
γ	90°
Cell volume	1665 ± 0.08 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0401
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1514643.cif
110207	2014-04-18	cif/ Adding structures of 1514643, 1514644 via cif-deposit CGI script.	1514643.cif