Crystallography Open Database

Information card for entry 4513922

Preview

Coordinates	4513922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 N3 Ni O3.5
Calculated formula	C17 H21 N3 Ni O3.5
SMILES	[Ni]12(OC(=O)C)N(c3c4[n]1cccc4ccc3)C(=O)C[N]2(CC)CC.O
Title of publication	Unified Strategy for Nickel-Catalyzed C-2 Alkylation of Indoles through Chelation Assistance
Authors of publication	Soni, Vineeta; Jagtap, Rahul A.; Gonnade, Rajesh G.; Punji, Benudhar
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	9
Pages of publication	5666
a	15.7724 ± 0.0004 Å
b	14.0286 ± 0.0003 Å
c	16.1653 ± 0.0004 Å
α	90°
β	101.236 ± 0.001°
γ	90°
Cell volume	3508.25 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0723
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4513922.cif
186953	2016-10-05	cif/ Updating files of 4513921, 4513922 Original log message: Adding full bibliography for 4513921--4513922.cif.	4513922.cif
184751	2016-07-31	cif/ Adding structures of 4513922 via cif-deposit CGI script.	4513922.cif