Crystallography Open Database

Information card for entry 1558956

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Structure parameters

Common name	(±)-1,2-Bis(3,4-dimethoxyphenyl)-1,2-ethanediol
Formula	C18 H22 O6
Calculated formula	C18 H22 O6
SMILES	c1(cc(c(OC)cc1)OC)[C@@H]([C@H](c1cc(c(cc1)OC)OC)O)O
Title of publication	Preparation and Crystal Structure of (±)-1,2-Bis(3,4-dimethoxyphenyl)-1,2-ethanediol
Authors of publication	Karlsson, Olov; Lundquist, Knut; Stomberg, Rolf
Journal of publication	Acta Chemica Scandinavica
Year of publication	1993
Journal volume	47
Pages of publication	728 - 733
a	12.309 ± 0.005 Å
b	12.309 ± 0.005 Å
c	9.665 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1268.2 ± 0.8 Å³
Ambient diffraction temperature	143 K
Number of distinct elements	3
Space group number	171
Hermann-Mauguin space group symbol	P 62
Hall space group symbol	P 62
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.034
Goodness-of-fit parameter for all reflections included in the refinement	1.65
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558956.cif
255803	2020-09-02	cif/ Adding structures of 1558956 via cif-deposit CGI script.	1558956.cif