Crystallography Open Database

Information card for entry 4026067

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Structure parameters

Common name	epoxide or oxirane
Formula	C2 H4 O
Calculated formula	C2 H4 O
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	4.633 ± 0.005 Å
b	8.4 ± 0.001 Å
c	6.577 ± 0.003 Å
α	90°
β	100.37 ± 0.06°
γ	90°
Cell volume	251.8 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for all reflections included in the refinement	0.0221
RFsqd	0.0315
Goodness-of-fit parameter for all reflections included in the refinement	1.307
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026067.cif
178439	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.	4026067.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026067.cif
37479	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026067 via cif-deposit CGI script.	4026067.cif