Crystallography Open Database

Information card for entry 4027216

Preview

Coordinates	4027216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 O3
Calculated formula	C12 H20 O3
Title of publication	Palladium(II)-Catalyzed Cycloisomerization of Substituted 1,5-Hexadienes: A Combined Experimental and Computational Study on an Open and an Interrupted Hydropalladation/Carbopalladation/β-Hydride Elimination (HCHe) Catalytic Cycle
Authors of publication	Björn Nelson; Sonja Herres-Pawlis; Wolf Hiller; Hans Preut; Carsten Strohmann; Martin Hiersemann
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4980 - 4995
a	7.2223 ± 0.0006 Å
b	8.8729 ± 0.0007 Å
c	10.2165 ± 0.0008 Å
α	97.124 ± 0.007°
β	97.815 ± 0.007°
γ	106.878 ± 0.008°
Cell volume	611.38 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027216.cif
81288	2013-04-15	cif/ Adding structures of 4027216 via cif-deposit CGI script.	4027216.cif