Crystallography Open Database

Information card for entry 4102524

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Structure parameters

Formula	C16 H22 O4
Calculated formula	C16 H22 O4
SMILES	O1CCOC21CCC(OC)(CC2)c1ccc(OC)cc1
Title of publication	Crystallization of an Achiral Cyclohexanone Ethylene Ketal in Enantiomorphs and Determination of the Absolute Structure
Authors of publication	Sara Graus; Rosa M. Tejedor; Santiago Uriel; José Luis Serrano; Ibon Alkorta; José Elguero
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	7862 - 7863
a	6.4942 ± 0.0002 Å
b	7.334 ± 0.0002 Å
c	15.1138 ± 0.0004 Å
α	90°
β	94.397 ± 0.003°
γ	90°
Cell volume	717.73 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	0.86
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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