Crystallography Open Database

Information card for entry 4103956

Preview

Coordinates	4103956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 O3
Calculated formula	C13 H18 O3
SMILES	O=C1[C@@]2([C@H](CCC1(C)C)[C@H]2C=C)C(=O)OC.O=C1[C@]2([C@@H](CCC1(C)C)[C@@H]2C=C)C(=O)OC
Title of publication	Development of a Formal [4 + 1] Cycloaddition: Pd(OAc)2-Catalyzed Intramolecular Cyclopropanation of 1,3-Dienyl β-Keto Esters and MgI2-Promoted Vinylcyclopropane-Cyclopentene Rearrangement
Authors of publication	Rockford W. Coscia; Tristan H. Lambert
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2496 - 2498
a	8.3469 ± 0.0004 Å
b	14.3509 ± 0.0007 Å
c	10.0116 ± 0.0005 Å
α	90°
β	90.293 ± 0.001°
γ	90°
Cell volume	1199.23 ± 0.1 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0395
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178785 (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 4/10/39.	4103956.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103956.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103956.cif
28433	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103956 via cif-deposit CGI script.	4103956.cif