Crystallography Open Database

Information card for entry 4110268

Preview

Coordinates	4110268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O4
Calculated formula	C16 H18 O4
SMILES	O=C(OC)[C@]1(c2ccccc2)CC(=C)C[C@@H](C(=O)O)C1.O=C(OC)[C@@]1(c2ccccc2)CC(=C)C[C@H](C(=O)O)C1
Title of publication	Palladium-Catalyzed Synthesis of Spiro[2.4]heptanes: Ligand-Dependent Position Control in the Nucleophilic Attack to a π-Allylpalladium Intermediate
Authors of publication	Ryo Shintani; Soyoung Park; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14866 - 14867
a	7.328 ± 0.005 Å
b	8.183 ± 0.005 Å
c	12.226 ± 0.01 Å
α	72.48 ± 0.03°
β	88.5 ± 0.03°
γ	76.67 ± 0.02°
Cell volume	679.5 ± 0.8 Å³
Cell temperature	123.1 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 significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110268.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110268.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110268.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110268.cif