Crystallography Open Database

Information card for entry 4114425

Preview

Coordinates	4114425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 O3
Calculated formula	C13 H20 O3
SMILES	O=C1CCCCC[C@H]2O[C@@H]2C[C@H]2[C@H]1COC2.O=C1CCCCC[C@@H]2O[C@H]2C[C@@H]2[C@@H]1COC2
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	5.1213 ± 0.0006 Å
b	9.2198 ± 0.0011 Å
c	25.2 ± 0.003 Å
α	90°
β	92.314 ± 0.003°
γ	90°
Cell volume	1188.9 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0611
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4114425.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114425.cif
67746	2012-10-03	cif/ Adding structures of 4114425 via cif-deposit CGI script.	4114425.cif