Crystallography Open Database

Information card for entry 4105491

Preview

Coordinates	4105491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 O
Calculated formula	C23 H24 O
SMILES	O=C1[C@@](CCc2c1cccc2)([C@@H]1C[C@@H](CC=C1)c1ccccc1)C
Title of publication	Palladium-Catalyzed Decarboxylative Asymmetric Allylic Alkylation of Enol Carbonates
Authors of publication	Barry M. Trost; Jiayi Xu; Thomas Schmidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	18343 - 18357
a	10.102 ± 0.01 Å
b	5.802 ± 0.006 Å
c	15.213 ± 0.015 Å
α	90°
β	103.938 ± 0.017°
γ	90°
Cell volume	865.4 ± 1.5 Å³
Cell temperature	168 K
Ambient diffraction temperature	168 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178800 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/54.	4105491.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105491.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105491.cif
30688	2011-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4105491 via cif-deposit CGI script.	4105491.cif