Crystallography Open Database

Information card for entry 4105646

Preview

Coordinates	4105646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N2 O4
Calculated formula	C27 H22 N2 O4
SMILES	O1C2=C(C(=O)N(C(c3ccc(cc3)C)/C2=C/c2c(N(=O)=O)cccc2)c2ccccc2)CC1
Title of publication	Aza-Oxy-Carbanion Relay via Non-Brook Rearrangement: Efficient Synthesis of Furo[3,2-c]pyridinones
Authors of publication	Fushun Liang; Shaoxia Lin; Ying Wei
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1781 - 1783
a	10.258 ± 0.0017 Å
b	10.876 ± 0.0018 Å
c	12.051 ± 0.002 Å
α	112.395 ± 0.002°
β	97.263 ± 0.002°
γ	111.677 ± 0.002°
Cell volume	1097.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1246
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178802 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105646.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105646.cif
52406	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105646 via cif-deposit CGI script.	4105646.cif