Crystallography Open Database

Information card for entry 4132058

4132057 << 4132058 >> 4132059

Preview

Coordinates	4132058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O
Calculated formula	C19 H17 N O
SMILES	O=c1n2c(cc3c1cccc3)C[C@@H](CC2)c1ccccc1
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	12.3598 ± 0.0005 Å
b	8.1021 ± 0.0003 Å
c	14.4042 ± 0.0005 Å
α	90°
β	104.805 ± 0.004°
γ	90°
Cell volume	1394.55 ± 0.09 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
242100 (current)	2019-11-25	cif/ Adding structures of 4132058 via cif-deposit CGI script.	4132058.cif