Crystallography Open Database

Information card for entry 1504865

Preview

Coordinates	1504865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 O3
Calculated formula	C20 H16 O3
SMILES	c1(ccccc1)C(=O)/C=C/C1=C(C(=O)OC1c1ccccc1)C
Title of publication	Pd(OAc)2-catalyzed cyclization of 2,3-allenoic acids in the presence of terminal alpha,beta-unsaturated alkynones: a one-pot highly stereoselective synthesis of 4-(3'-oxo-1'(E)-alkenyl)-2(5H)-furanones.
Authors of publication	Chen, Guofei; Zeng, Rong; Gu, Zhenhua; Fu, Chunling; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	19
Pages of publication	4235 - 4238
a	11.5238 ± 0.0003 Å
b	8.6194 ± 0.0002 Å
c	16.6138 ± 0.0005 Å
α	90°
β	102.182 ± 0.001°
γ	90°
Cell volume	1613.06 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.041
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1504865.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504865.cif
42424	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504865 via cif-deposit CGI script.	1504865.cif