Crystallography Open Database

Information card for entry 1513906

Preview

Coordinates	1513906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 O6
Calculated formula	C36 H24 O6
SMILES	c1(ccccc1)C1(C(=O)c2c(ccc3c2cccc3)O1)O
Title of publication	I2-Promoted Selective Oxidative Cross-Coupling/Annulation of 2-Naphthols with Methyl Ketones: A Strategy To Build Naphtho[2,1-b]furan-1(2H)-ones with a Quaternary Center.
Authors of publication	Gao, Qinghe; Wu, Xia; Liu, Shan; Wu, Anxin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1732 - 1735
a	11.695 ± 0.002 Å
b	18.236 ± 0.003 Å
c	13.348 ± 0.002 Å
α	90°
β	108.795 ± 0.002°
γ	90°
Cell volume	2694.9 ± 0.8 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	0.0536
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1513906.cif
107870	2014-03-23	cif/ Adding structures of 1513906 via cif-deposit CGI script.	1513906.cif