Crystallography Open Database

Information card for entry 7121034

Preview

Coordinates	7121034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Fe O3
Calculated formula	C20 H18 Fe O3
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1(C(=O)C)[cH]5[cH]6[cH]7[c]81c1ccc(cc1)C(=O)OC
Title of publication	Palladium-catalyzed enantioselective C(sp<sup>2</sup>)-H arylation of ferrocenyl ketones enabled by a chiral transient directing group.
Authors of publication	Xu, Jiancong; Liu, Yang; Zhang, Jinling; Xu, Xiaohua; Jin, Zhong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	6
Pages of publication	689 - 692
a	10.0132 ± 0.0002 Å
b	10.02044 ± 0.00019 Å
c	16.0394 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1609.34 ± 0.05 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0272
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
228249 (current)	2019-11-17	cif/ Updating files of 7121034, 7121035 Original log message: Adding full bibliography for 7121034--7121035.cif.	7121034.cif
204464	2017-12-22	cif/ Adding structures of 7121034, 7121035 via cif-deposit CGI script.	7121034.cif