Crystallography Open Database

Information card for entry 2010273

2010272 << 2010273 >> 2010274

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Coordinates	2010273.cif
Original IUCr paper	HTML

Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	O[C@@]12O[C@@]34CCCC[C@H]4C[C@@]42CCC[C@H]1C[C@H]1[C@@]4(O3)CCCC1.O[C@]12O[C@]34CCCC[C@@H]4C[C@]42CCC[C@@H]1C[C@@H]1[C@]4(O3)CCCC1
Title of publication	A C~20~ 2:3 formaldehyde–cyclohexanone adduct
Authors of publication	M. Gary Newton; Richard K. Hill
Journal of publication	Acta Crystallographica Section C
Year of publication	1994
Journal volume	50
Journal issue	12
Pages of publication	1969 - 1971
a	12.947 ± 0.001 Å
b	7.385 ± 0.001 Å
c	17.817 ± 0.001 Å
α	90°
β	95.965 ± 0.008°
γ	90°
Cell volume	1694.3 ± 0.3 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.056
Goodness-of-fit parameter for significantly intense reflections	4.16
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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