Crystallography Open Database

Information card for entry 4027578

Preview

Coordinates	4027578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 O5
Calculated formula	C20 H27 O5
SMILES	O1CC[C@]2([C@H]3C(=O)C[C@H]4[C@@H](CCC[C@H]4OC)[C@]3(CC(=C2C1=O)O)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	8.032 ± 0.004 Å
b	13.461 ± 0.006 Å
c	16.37 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1769.9 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
178454 (current)	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.	4027578.cif
81663	2013-04-16	cif/ Adding structures of 4027578 via cif-deposit CGI script.	4027578.cif