Crystallography Open Database

Information card for entry 1553038

Preview

Coordinates	1553038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 F3 O
Calculated formula	C24 H19 F3 O
SMILES	FC(F)(F)C1=C(c2c(CC1)ccc(c2)c1ccccc1)c1ccc(OC)cc1
Title of publication	Copper-catalyzed tandem trifluoromethylation/cyclization of internal alkynes
Authors of publication	Ji, Yun-Long; Lin, Jin-Hong; Xiao, Ji-Chang; Gu, Yu-Cheng
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	11
Pages of publication	1280
a	5.3668 ± 0.0008 Å
b	9.6287 ± 0.0015 Å
c	18.804 ± 0.003 Å
α	82.874 ± 0.003°
β	86.417 ± 0.004°
γ	82.471 ± 0.004°
Cell volume	954.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0872
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.2022
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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