Crystallography Open Database

Information card for entry 4513921

Preview

Coordinates	4513921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 Cl N3 Ni O
Calculated formula	C15 H18 Cl N3 Ni O
SMILES	[Ni]12(Cl)N(c3c4[n]1cccc4ccc3)C(=O)C[N]2(CC)CC
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	14.6259 ± 0.0003 Å
b	13.2292 ± 0.0003 Å
c	16.0114 ± 0.0003 Å
α	90°
β	101.154 ± 0.001°
γ	90°
Cell volume	3039.51 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
186953 (current)	2016-10-05	cif/ Updating files of 4513921, 4513922 Original log message: Adding full bibliography for 4513921--4513922.cif.	4513921.cif
184750	2016-07-31	cif/ Adding structures of 4513921 via cif-deposit CGI script.	4513921.cif