Crystallography Open Database

Information card for entry 4037493

Preview

Coordinates	4037493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 F7 N O
Calculated formula	C15 H14 F7 N O
SMILES	FC(CC1(c2c(N(C(=O)C)C1)cccc2)C)(C(F)(F)F)C(F)(F)F
Title of publication	Pd-Catalyzed Arylperfluoroalkylation of Unactivated Olefins for the Synthesis of Heterocycles.
Authors of publication	Zheng, Jinhua; Chen, Pan; Yuan, Yaofeng; Cheng, Jiajia
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	11
Pages of publication	5790 - 5797
a	7.461 ± 0.006 Å
b	9.376 ± 0.008 Å
c	23.221 ± 0.018 Å
α	90°
β	105.93 ± 0.02°
γ	90°
Cell volume	1562 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0764
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1886
Weighted residual factors for all reflections included in the refinement	0.2051
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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