Crystallography Open Database

Information card for entry 4132060

4132059 << 4132060 >> 4132061

Preview

Coordinates	4132060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H48 N2
Calculated formula	C49 H48 N2
SMILES	N1([C]N(C=C1)c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C)c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C
Title of publication	Nickel-Catalyzed Enantioselective Pyridone C-H Functionalizations Enabled by a Bulky N-Heterocyclic Carbene Ligand.
Authors of publication	Diesel, Johannes; Finogenova, Anastasiia M.; Cramer, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	13
Pages of publication	4489 - 4493
a	11.672 ± 0.0004 Å
b	18.1421 ± 0.0005 Å
c	18.3663 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3889.1 ± 0.2 Å³
Cell temperature	140.01 ± 0.1 K
Ambient diffraction temperature	140.01 ± 0.1 K
Number of distinct elements	3
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	0.0846
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation probe	x-ray
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
242102 (current)	2019-11-25	cif/ Adding structures of 4132060 via cif-deposit CGI script.	4132060.cif