Crystallography Open Database

Information card for entry 4114424

Preview

Coordinates	4114424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 O3
Calculated formula	C11 H16 O3
SMILES	O=C1[C@H]2[C@@H](C[C@@H]3O[C@@H]3CCC1)COC2.O1C[C@@H]2C(=O)CCC[C@@H]3O[C@@H]3C[C@@H]2C1
Title of publication	Ring-Opening Metathesis/Oxy-Cope Rearrangement: A New Strategy for the Synthesis of Bicyclic Medium Ring-Containing Compounds
Authors of publication	Brian H. White; Marc L. Snapper
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14901 - 14904
a	5.2065 ± 0.0016 Å
b	8.686 ± 0.003 Å
c	22.676 ± 0.007 Å
α	89.9 ± 0.007°
β	89.899 ± 0.006°
γ	75.109 ± 0.006°
Cell volume	991 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.109
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178915 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114424.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114424.cif
67745	2012-10-03	cif/ Adding structures of 4114424 via cif-deposit CGI script.	4114424.cif