Crystallography Open Database

Information card for entry 1505995

Preview

Coordinates	1505995.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-methoxy-3,3-dimethyl-4,8-di(thiophen-2-yl)chroman-2-one
Formula	C20 H18 O3 S2
Calculated formula	C20 H18 O3 S2
SMILES	c1c(C2c3c(c(c4cccs4)cc(c3)OC)OC(=O)C2(C)C)scc1
Title of publication	Unprecedented reactivity pattern of chromium fischer carbene complexes. Direct application to one-pot synthesis of 4-aryl-3,4-dihydrocoumarins on a multigram scale.
Authors of publication	Barluenga, José; Andina, Facundo; Aznar, Fernando
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	13
Pages of publication	2703 - 2706
a	10.899 ± 0.001 Å
b	11.019 ± 0.001 Å
c	15.357 ± 0.001 Å
α	90 ± 0.002°
β	92.158 ± 0.002°
γ	90 ± 0.002°
Cell volume	1843 ± 0.3 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	0.1251
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2498
Weighted residual factors for all reflections included in the refinement	0.2904
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1505995.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505995.cif
47912	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505995 via cif-deposit CGI script.	1505995.cif