Crystallography Open Database

Information card for entry 4034957

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Structure parameters

Formula	C25 H22 F3 N O4 S
Calculated formula	C25 H22 F3 N O4 S
SMILES	N1(S(=O)(=O)c2ccc(C)cc2)OC(=C(C1c1ccc(cc1)C)C(F)(F)F)c1ccc(OC)cc1
Title of publication	Copper-Mediated Domino Cyclization/Trifluoromethylation of Propargylic N-Hydroxylamines: Synthesis of 4-Trifluoromethyl-4-isoxazolines.
Authors of publication	Wang, Quande; Tsui, Gavin Chit
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	5
Pages of publication	2971 - 2979
a	14.1119 ± 0.0017 Å
b	9.9385 ± 0.0011 Å
c	17.9114 ± 0.0019 Å
α	90°
β	110.798 ± 0.003°
γ	90°
Cell volume	2348.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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