Crystallography Open Database

Information card for entry 4105647

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Structure parameters

Formula	C29 H25 N O2
Calculated formula	C29 H25 N O2
SMILES	c1(ccccc1)/C=C/C=C1/C2=C(CCO2)C(=O)N(C1c1ccc(C)cc1)c1ccccc1
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	13.619 ± 0.002 Å
b	11.3289 ± 0.0016 Å
c	15.146 ± 0.003 Å
α	90°
β	101.77 ± 0.015°
γ	90°
Cell volume	2287.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1826
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0389
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	0.591
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105647.cif
178802	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.	4105647.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105647.cif
52407	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105647 via cif-deposit CGI script.	4105647.cif