Crystallography Open Database

Information card for entry 4021679

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Structure parameters

Formula	C13 H20 O
Calculated formula	C13 H20 O
SMILES	OC1(CC=C)C2CC3CC(CC1C3)C2
Title of publication	Novel and Efficient Method for the Allylation of Carbonyl Compounds and Imines Using Triallylaluminum
Authors of publication	Kao-Hsien Shen; Ching-Fa Yao
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	3980 - 3983
a	9.92 ± 0.0002 Å
b	13.896 ± 0.0003 Å
c	17.005 ± 0.0005 Å
α	87.986 ± 0.001°
β	79.848 ± 0.001°
γ	79.04 ± 0.002°
Cell volume	2265.32 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1253
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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