Crystallography Open Database

Information card for entry 1514644

Preview

Coordinates	1514644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 O2
Calculated formula	C20 H24 O2
SMILES	O(C)c1ccc(cc1)[C@@](Cc1ccccc1)(C[C@@H](C)C=O)C.O(C)c1ccc(cc1)[C@](Cc1ccccc1)(C[C@H](C)C=O)C
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	9.79459 ± 0.00015 Å
b	10.18235 ± 0.00018 Å
c	34.1007 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3400.93 ± 0.11 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
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	0.051
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1514644.cif
110207	2014-04-18	cif/ Adding structures of 1514643, 1514644 via cif-deposit CGI script.	1514644.cif