Crystallography Open Database

Information card for entry 4023579

Preview

Coordinates	4023579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 O4
Calculated formula	C19 H14 O4
SMILES	c12C(=O)Oc3ccccc3c1oc(C)c2c1ccc(cc1)OC
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	7.0649 ± 0.0002 Å
b	13.1724 ± 0.0004 Å
c	30.7817 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2864.6 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	0.853
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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