Crystallography Open Database

Information card for entry 4127697

Preview

Coordinates	4127697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 F3 O
Calculated formula	C21 H25 F3 O
SMILES	FC(F)(F)c1ccc(C[C@H]2CC[C@@]3([C@H]4C([C@@H](C(=O)[C@H]23)C4)(C)C)C)cc1
Title of publication	Nickel-Catalyzed Difunctionalization of Unactivated Alkenes Initiated by Unstabilized Enolates.
Authors of publication	Huang, David; Olivieri, Diego; Sun, Yang; Zhang, Pengpeng; Newhouse, Timothy R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16249 - 16254
a	8.2266 ± 0.0002 Å
b	9.0595 ± 0.0002 Å
c	24.4559 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1822.67 ± 0.07 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0458
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220890 (current)	2019-11-02	cif/ Adding structures of 4127697 via cif-deposit CGI script.	4127697.cif