Crystallography Open Database

Information card for entry 1559491

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Structure parameters

Common name	erythro-1-(4-Acetoxy-3,5-dimethoxyphenyl)-2-{2,6-dimethoxy-4- [(E)-propenyl]phenoxy}propyl Acetate
Formula	C26 H32 O9
Calculated formula	C26 H32 O9
SMILES	O([C@@H]([C@@H](OC(=O)C)c1cc(OC)c(OC(=O)C)c(OC)c1)C)c1c(OC)cc(cc1OC)/C=C/C.O([C@H]([C@H](OC(=O)C)c1cc(OC)c(OC(=O)C)c(OC)c1)C)c1c(OC)cc(cc1OC)/C=C/C
Title of publication	Stereochemistry of 1-Arylpropane-1,2-diol 2-Aryl Ethers. X-Ray Structures of the Diastereomers of 1-(4-Acetoxy-3,5-dimethoxyphenyl)-2-{2,6-dimethoxy-4- [(E)-propenyl]phenoxy}propyl Acetate
Authors of publication	Wallis, Adrian F. A.; Lundquist, Knut; Stomberg, Rolf
Journal of publication	Acta Chemica Scandinavica
Year of publication	1991
Journal volume	45
Pages of publication	508 - 516
a	11.713 ± 0.003 Å
b	12.548 ± 0.003 Å
c	17.713 ± 0.003 Å
α	90°
β	90.59 ± 0.02°
γ	90°
Cell volume	2603.2 ± 1 Å³
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.26
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.	1559491.cif
259059	2020-11-10	cif/ Adding structures of 1559491 via cif-deposit CGI script.	1559491.cif