Crystallography Open Database

Information card for entry 1544316

Preview

Coordinates	1544316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Fe N O3
Calculated formula	C22 H21 Fe N O3
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)N1c2ccccc2C[C@@]1(C)C(=O)OC
Title of publication	Palladium(0)-catalyzed asymmetric C(sp(3))-H arylation using a chiral binol-derived phosphate and an achiral ligand.
Authors of publication	Yang, Lei; Melot, Romain; Neuburger, Markus; Baudoin, Olivier
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1344 - 1349
a	9.7138 ± 0.0005 Å
b	9.7138 ± 0.0005 Å
c	33.882 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2768.7 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for all reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0391
Weighted residual factors for all reflections included in the refinement	0.0402
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196348 (current)	2017-05-06	cif/ Updating files of 1544315, 1544316 Original log message: Adding full bibliography for 1544315--1544316.cif.	1544316.cif
191520	2017-02-04	cif/ Updating files of 1544315, 1544316 Original log message: Adding full bibliography for 1544315--1544316.cif.	1544316.cif
187415	2016-10-19	cif/ Adding structures of 1544315, 1544316 via cif-deposit CGI script.	1544316.cif