Crystallography Open Database

Information card for entry 4027579

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Structure parameters

Formula	C20 H28 O5
Calculated formula	C20 H28 O5
SMILES	O1C(=O)C2=C(O)C[C@@]3([C@H]4CCC[C@H](OC)[C@@H]4CC(=O)[C@H]3[C@@]2(CC1)C)C.O1C(=O)C2=C(O)C[C@]3([C@@H]4CCC[C@@H](OC)[C@H]4CC(=O)[C@@H]3[C@]2(CC1)C)C
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	12.689 ± 0.007 Å
b	12.547 ± 0.007 Å
c	11.914 ± 0.007 Å
α	90°
β	114.756 ± 0.019°
γ	90°
Cell volume	1722.5 ± 1.7 Å³
Cell temperature	383 ± 2 K
Ambient diffraction temperature	383 ± 2 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 all reflections	0.2899
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4027579.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.	4027579.cif
81664	2013-04-16	cif/ Adding structures of 4027579 via cif-deposit CGI script.	4027579.cif