Crystallography Open Database

Information card for entry 2242711

Preview

Coordinates	2242711.cif
Structure factors	2242711.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>trans</i>-3-Benzoyl-2,2-diphenyl-4-(trifluoromethyl)tetrahydrothiophene
Formula	C24 H19 F3 O S
Calculated formula	C24 H19 F3 O S
SMILES	S1C([C@H]([C@H](C(F)(F)F)C1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1.S1C([C@@H]([C@@H](C(F)(F)F)C1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Chemo- and regioselective [3~+~2]-cycloadditions of thiocarbonyl ylides: crystal structures of <i>trans</i>-8-benzoyl-1,1,3,3-tetramethyl-7-trifluoromethyl-5-thiaspiro[3.4]octan-2-one and <i>trans</i>-3-benzoyl-2,2-diphenyl-4-(trifluoromethyl)tetrahydrothiophene
Authors of publication	Linden, Anthony; Mlostoń, Grzegorz; Grzelak, Paulina; Heimgartner, Heinz
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1705 - 1709
a	7.4578 ± 0.0001 Å
b	17.6162 ± 0.0003 Å
c	14.5634 ± 0.0002 Å
α	90°
β	92.6805 ± 0.0009°
γ	90°
Cell volume	1911.22 ± 0.05 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
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	0.0737
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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