Crystallography Open Database

Information card for entry 4132377

Preview

Coordinates	4132377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 Fe O2
Calculated formula	C26 H30 Fe O2
SMILES	[Fe]12345678([c]9(C(=O)OC[C@@H]%10c%11c(cccc%11)CC[C@H]%10C(C)(C)C)[cH]1[cH]4[cH]2[cH]39)[cH]1[cH]5[cH]8[cH]6[cH]71.[Fe]12345678([c]9(C(=O)OC[C@H]%10c%11c(cccc%11)CC[C@@H]%10C(C)(C)C)[cH]1[cH]4[cH]2[cH]39)[cH]1[cH]5[cH]8[cH]6[cH]71
Title of publication	Direct β-Alkylation of Ketones and Aldehydes via Pd-Catalyzed Redox Cascade.
Authors of publication	Wang, Chengpeng; Dong, Guangbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	19
Pages of publication	6057 - 6061
a	13.6378 ± 0.0008 Å
b	13.6481 ± 0.0008 Å
c	19.0182 ± 0.0011 Å
α	93.601 ± 0.002°
β	102.19 ± 0.002°
γ	111.741 ± 0.002°
Cell volume	3174.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0606
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242360 (current)	2019-11-26	cif/ Adding structures of 4132377 via cif-deposit CGI script.	4132377.cif