Crystallography Open Database

Information card for entry 1506178

Preview

Coordinates	1506178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N2 O8
Calculated formula	C16 H14 N2 O8
SMILES	O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)OC[C@H]1[C@H]2C(=COC=C1)COC2.O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)OC[C@@H]1[C@@H]2C(=COC=C1)COC2
Title of publication	Functionalized oxepines via fragmentation of highly strained epoxides.
Authors of publication	Leyhane, Andrew J.; Snapper, Marc L.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5183 - 5186
a	10.7652 ± 0.0015 Å
b	5.778 ± 0.0009 Å
c	25.226 ± 0.004 Å
α	90°
β	96.903 ± 0.004°
γ	90°
Cell volume	1557.7 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.1077
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.2628
Weighted residual factors for all reflections included in the refinement	0.2731
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506178.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506178.cif
48064	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506178 via cif-deposit CGI script.	1506178.cif