Crystallography Open Database

Information card for entry 4029579

Preview

Coordinates	4029579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 O9
Calculated formula	C25 H38 O9
SMILES	C1(=C2CC(C(CC2(CC(C)(C)O1)C)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC)C
Title of publication	Nickel-catalyzed cycloadditions of unsaturated hydrocarbons, aldehydes, and ketones.
Authors of publication	Tekavec, Thomas N.; Louie, Janis
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2641 - 2648
a	8.403 ± 0.0002 Å
b	9.8777 ± 0.0002 Å
c	16.3375 ± 0.0004 Å
α	78.4712 ± 0.0013°
β	75.504 ± 0.0012°
γ	79.3216 ± 0.0012°
Cell volume	1273.25 ± 0.05 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 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 all reflections	0.0638
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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