Crystallography Open Database

Information card for entry 4129846

Preview

Coordinates	4129846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 F3 N O3 S
Calculated formula	C25 H24 F3 N O3 S
SMILES	S(=O)(=O)(N1CC(OC(F)(F)F)CC(C1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Palladium-Catalyzed Intramolecular Aminotrifluoromethoxylation of Alkenes.
Authors of publication	Chen, Chaohuang; Chen, Pinhong; Liu, Guosheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	50
Pages of publication	15648 - 15651
a	9.9716 ± 0.0014 Å
b	25.875 ± 0.003 Å
c	9.5523 ± 0.0013 Å
α	90°
β	102.985 ± 0.003°
γ	90°
Cell volume	2401.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.167
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2229
Weighted residual factors for all reflections included in the refinement	0.2876
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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