Crystallography Open Database

Information card for entry 1553949

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Structure parameters

Formula	C19 H17 F3 N O3.5
Calculated formula	C19 H17 F3 N O3.5
SMILES	c1(c2ccccc2)c2c(cccc2)[nH]c1[C@@](C(=O)OCC)(C(F)(F)F)O.O
Title of publication	Enantioselective Friedel–Crafts C2-alkylation of 3-substituted indoles with trifluoropyruvates and cyclic N-sulfonyl α-ketiminoesters
Authors of publication	Huang, Bing-Bing; Wu, Liang; Liu, Ren-Rong; Xing, Ling-Ling; Liang, Ren-Xiao; Jia, Yi-Xia
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	6
Pages of publication	929
a	8.0275 ± 0.0005 Å
b	13.876 ± 0.0008 Å
c	31.686 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3529.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	0.853
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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