Crystallography Open Database

Information card for entry 4108983

Preview

Coordinates	4108983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O6
Calculated formula	C14 H16 O6
SMILES	O(C(=O)c1cc(OC)cc(OC)c1/C=C/C(=O)OC)C
Title of publication	Highly Selective Diels-Alder Reactions of Directly Connected Enyne Dienophiles
Authors of publication	Mingji Dai; David Sarlah; Maolin Yu; Samuel J. Danishefsky; Gavin O. Jones; K. N. Houk
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	645 - 657
a	7.5383 ± 0.0006 Å
b	18.2795 ± 0.0013 Å
c	19.8407 ± 0.0013 Å
α	88.622 ± 0.001°
β	87.493 ± 0.002°
γ	89.223 ± 0.001°
Cell volume	2730.4 ± 0.3 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 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	0.1155
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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