Crystallography Open Database

Information card for entry 2012606

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Structure parameters

Chemical name	2-cis-3-trans-3-Ethyl-2,6,6-trimethyl-4-oxocyclohexanecarboxylic acid
Formula	C12 H20 O3
Calculated formula	C12 H20 O3
SMILES	O=C(O)[C@H]1[C@H]([C@@H](C(=O)CC1(C)C)CC)C
Title of publication	<i>trans</i>-3-Ethyl-<i>cis</i>-2,6,6-trimethyl-4-oxocyclohexanecarboxylic acid: an intermediate in the synthesis of a highly potent estrogen
Authors of publication	Xie, Songwen; Hou, Yuqing; Meyers, Cal Y.; Robinson, Paul D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	o159 - o161
a	13.716 ± 0.003 Å
b	14.103 ± 0.003 Å
c	6.214 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1202 ± 0.9 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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