Crystallography Open Database

Information card for entry 4027459

Preview

Coordinates	4027459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N O5
Calculated formula	C19 H15 N O5
SMILES	N(=O)(=O)c1ccc(c2c(occ2C(=O)OCC)c2ccccc2)cc1
Title of publication	Palladium-Catalyzed Synthesis of 2,3,4-Trisubstituted Furans via Cascade Reactions of Aryloxy-enynes with Aryl Halides
Authors of publication	Ende Li; Xingcan Cheng; Chengyu Wang; Yushang Shao; Yanzhong Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7744 - 7748
a	8.0434 ± 0.0005 Å
b	11.8212 ± 0.0008 Å
c	17.4583 ± 0.0011 Å
α	90°
β	95.022 ± 0.002°
γ	90°
Cell volume	1653.61 ± 0.18 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	0.0531
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178453 (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 4/02/74.	4027459.cif
81541	2013-04-15	cif/ Adding structures of 4027459 via cif-deposit CGI script.	4027459.cif