Crystallography Open Database

Information card for entry 1513907

Preview

Coordinates	1513907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 O3 S
Calculated formula	C21 H16 O3 S
SMILES	c1(c2c3ccccc3ccc2oc1c1ccc2c(c1)OCCO2)SC
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	22.141 ± 0.003 Å
b	9.7407 ± 0.0014 Å
c	18.082 ± 0.004 Å
α	90°
β	120.784 ± 0.002°
γ	90°
Cell volume	3350.3 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	1513907.cif
107871	2014-03-23	cif/ Adding structures of 1513907 via cif-deposit CGI script.	1513907.cif