Crystallography Open Database

Information card for entry 4023580

Preview

Coordinates	4023580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O2 S
Calculated formula	C12 H10 O2 S
SMILES	c1ccc(C2C=COC3=C2C(=O)CC3)s1
Title of publication	Ruthenium/TFA-Catalyzed Coupling of Activated Secondary Propargylic Alcohols with Cyclic 1,3-Diones: Furan versus Pyran Ring Formation
Authors of publication	Victorio Cadierno; Josefina Díez; José Gimeno; Noel Nebra
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	5852 - 5858
a	9.9439 ± 0.0004 Å
b	6.1791 ± 0.0003 Å
c	17.0548 ± 0.0007 Å
α	90°
β	100.571 ± 0.003°
γ	90°
Cell volume	1030.14 ± 0.08 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1952
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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