Crystallography Open Database

Information card for entry 2239279

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Structure parameters

Chemical name	Methyl 3,5-bis(cyclohexylmethoxy)benzoate
Formula	C22 H32 O4
Calculated formula	C22 H32 O4
SMILES	COC(=O)c1cc(OCC2CCCCC2)cc(c1)OCC1CCCCC1
Title of publication	Methyl 3,5-bis(cyclohexylmethoxy)benzoate
Authors of publication	Corfield, Peter W. R.; Paccagnini, Michele L.; Balija, Amy M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	4
Pages of publication	o400 - o401
a	6.649 ± 0.001 Å
b	12.668 ± 0.001 Å
c	12.873 ± 0.001 Å
α	87.64 ± 0.01°
β	79.46 ± 0.01°
γ	75.06 ± 0.01°
Cell volume	1029.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0678
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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