Crystallography Open Database

Information card for entry 7117176

Preview

Coordinates	7117176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 F3 O S
Calculated formula	C18 H11 F3 O S
SMILES	s1ccc(C#CC#C[C@@H](c2ccccc2)CC(=O)C(F)(F)F)c1
Title of publication	Highly enantioselective copper(I)-catalyzed conjugate addition of 1,3-diynes to alpha,beta-unsaturated trifluoromethyl ketones
Authors of publication	Amparo Sanz-Marco; Gonzalo Blay; M. Carmen Munoz; Jose R. Pedro
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	8958
a	5.593 ± 0.0001 Å
b	8.107 ± 0.0003 Å
c	17.57 ± 0.0005 Å
α	90°
β	95.029 ± 0.002°
γ	90°
Cell volume	793.6 ± 0.04 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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