Crystallography Open Database

Information card for entry 4026069

Preview

Coordinates	4026069.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	acceptor-substituted oxirane
Formula	C12 H11 N O7
Calculated formula	C12 H11 N O7
SMILES	O1C(C1(C(=O)OC)C(=O)OC)c1ccc(N(=O)=O)cc1
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	7.746 ± 0.0003 Å
b	8.08 ± 0.0002 Å
c	11.835 ± 0.0005 Å
α	86.198 ± 0.001°
β	74.105 ± 0.001°
γ	60.673 ± 0.001°
Cell volume	619.07 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for all reflections included in the refinement	0.0422
RFsqd	0.046
Goodness-of-fit parameter for all reflections included in the refinement	0.9537
Diffraction radiation wavelength	0.56 Å
Diffraction radiation type	synchrotron
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.	4026069.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026069.cif
37481	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026069 via cif-deposit CGI script.	4026069.cif