Crystallography Open Database

Information card for entry 4026068

Preview

Coordinates	4026068.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyloxycarbonyl epoxide
Formula	C6 H8 O5
Calculated formula	C6 H8 O5
SMILES	O1[C@@H]([C@H]1C(=O)OC)C(=O)OC
Title of publication	Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives
Authors of publication	Simon Grabowsky; Tanja Schirmeister; Carsten Paulmann; Thomas Pfeuffer; Peter Luger
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1305 - 1318
a	21.304 ± 0.004 Å
b	4.046 ± 0.001 Å
c	17.685 ± 0.004 Å
α	90°
β	107.05 ± 0.03°
γ	90°
Cell volume	1457.4 ± 0.6 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 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	0.0562
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for all reflections included in the refinement	0.0359
RFsqd	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.246
Diffraction radiation wavelength	0.71068 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178439 (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 4/02/60.	4026068.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026068.cif
37480	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026068 via cif-deposit CGI script.	4026068.cif