Crystallography Open Database

Information card for entry 4027328

Preview

Coordinates	4027328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 O4
Calculated formula	C18 H24 O4
SMILES	[C@]12(C[C@@H]3C[C@H]2C=C3)C(=O)OC[C@@H]1[C@@H]1COC2(CCCCC2)O1
Title of publication	Domino Ring-Opening Metathesis-Ring-Closing Metathesis of Bicyclo[2.2.2]octene Derivatives: Scope and Limitations
Authors of publication	Sritama Bose; Manju Ghosh; Subrata Ghosh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6345 - 6350
a	10.855 ± 0.002 Å
b	6.9558 ± 0.0014 Å
c	20.812 ± 0.004 Å
α	90°
β	93.333 ± 0.004°
γ	90°
Cell volume	1568.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
178452 (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 4/02/73.	4027328.cif
81406	2013-04-15	cif/ Adding structures of 4027328 via cif-deposit CGI script.	4027328.cif