Crystallography Open Database

Information card for entry 7153248

Preview

Coordinates	7153248.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(6-Methoxynaphthalen-2-yl)-4H-thiochromen-4-one
Formula	C20 H14 O2 S
Calculated formula	C20 H14 O2 S
SMILES	s1c(cc(=O)c2c1cccc2)c1cc2c(cc1)cc(OC)cc2
Title of publication	Microwave-assisted three-component coupling-addition-S(N)Ar (CASNAR) sequences to annelated 4H-thiopyran-4-ones.
Authors of publication	Willy, Benjamin; Frank, Walter; Müller, Thomas J J
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	1
Pages of publication	90 - 95
a	13.6458 ± 0.001 Å
b	5.7353 ± 0.0003 Å
c	19.9386 ± 0.0014 Å
α	90°
β	106.548 ± 0.008°
γ	90°
Cell volume	1495.82 ± 0.18 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0618
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
180318 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/32.	7153248.cif
92520	2014-01-12	cif/ Adding structures of 7153248, 7153249 via cif-deposit CGI script.	7153248.cif