Crystallography Open Database

Information card for entry 1518195

Preview

Coordinates	1518195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O3
Calculated formula	C16 H19 N O3
SMILES	O=C(C(/C=C(NC(=O)C)/c1ccccc1)(C)C(=O)C)C
Title of publication	Direct oxidative coupling of enamides and 1,3-dicarbonyl compounds: a facile and versatile approach to dihydrofurans, furans, pyrroles, and dicarbonyl enamides.
Authors of publication	Li, Pan; Zhao, Jingjing; Xia, Chungu; Li, Fuwei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	5992 - 5995
a	37.202 ± 0.003 Å
b	8.9299 ± 0.001 Å
c	9.4735 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3147.2 ± 0.5 Å³
Cell temperature	294.39 ± 0.1 K
Ambient diffraction temperature	294.39 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1662
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1846
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1518195.cif
131502	2015-02-08	cif/ Updating files of 1518195 Original log message: Adding full bibliography for 1518195.cif.	1518195.cif
126276	2014-11-05	cif/ Adding structures of 1518195 via cif-deposit CGI script.	1518195.cif