Crystallography Open Database

Information card for entry 4118185

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Structure parameters

Formula	C20 H25 F3 O3
Calculated formula	C20 H25 F3 O3
SMILES	FC(F)(F)[C@]1([C@@](O)(c2ccc(cc2C1)C)CC(=C)C)C(=O)OC(C)(C)C.FC(F)(F)[C@@]1([C@](O)(c2ccc(cc2C1)C)CC(=C)C)C(=O)OC(C)(C)C
Title of publication	Highly Enantioselective Copper-Catalyzed Electrophilic Trifluoromethylation of β-Ketoesters
Authors of publication	Qing-Hai Deng; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10769 - 10772
a	9.49361 ± 0.00019 Å
b	9.58111 ± 0.0002 Å
c	11.7944 ± 0.0002 Å
α	84.2465 ± 0.0016°
β	66.5081 ± 0.0018°
γ	75.4175 ± 0.0017°
Cell volume	952.2 ± 0.04 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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