Crystallography Open Database

Information card for entry 1544315

Preview

Coordinates	1544315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Fe N O
Calculated formula	C20 H19 Fe N O
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@@H]1C
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	5.7992 ± 0.0005 Å
b	11.4342 ± 0.0009 Å
c	24.017 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1592.5 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
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	0.0496
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for all reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.0725
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.	1544315.cif
191520	2017-02-04	cif/ Updating files of 1544315, 1544316 Original log message: Adding full bibliography for 1544315--1544316.cif.	1544315.cif
187415	2016-10-19	cif/ Adding structures of 1544315, 1544316 via cif-deposit CGI script.	1544315.cif