Crystallography Open Database

Information card for entry 4027577

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Structure parameters

Formula	C20 H28 O5
Calculated formula	C20 H28 O5
SMILES	[C@H]1([C@H]2[C@H](CCC1)C(=CC(=O)CC(=O)OCCC(=CC(=O)C2)C)C)OC.[C@@H]1([C@@H]2[C@@H](CCC1)C(=CC(=O)CC(=O)OCCC(=CC(=O)C2)C)C)OC
Title of publication	Stereochemical Study of a Transannular Michael Reaction Cascade
Authors of publication	Haoran Xue; Peddabuddi Gopal; Jiong Yang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8933 - 8945
a	16.43 ± 0.002 Å
b	5.3391 ± 0.0008 Å
c	21.585 ± 0.003 Å
α	90°
β	107.66 ± 0.002°
γ	90°
Cell volume	1804.2 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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 all reflections	0.0455
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027577.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027577.cif
81662	2013-04-16	cif/ Adding structures of 4027577 via cif-deposit CGI script.	4027577.cif