Crystallography Open Database

Information card for entry 4114423

Preview

Coordinates	4114423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O3
Calculated formula	C12 H18 O3
SMILES	O1C[C@H]2C(=O)CCC[C@@H]3O[C@@H]3C[C@@H]2CC1.O1C[C@@H]2C(=O)CCC[C@H]3O[C@H]3C[C@H]2CC1
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	24.461 ± 0.003 Å
b	5.3473 ± 0.0007 Å
c	17.869 ± 0.003 Å
α	90°
β	110.651 ± 0.003°
γ	90°
Cell volume	2187.1 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1093
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	4114423.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114423.cif
67744	2012-10-03	cif/ Adding structures of 4114423 via cif-deposit CGI script.	4114423.cif