Crystallography Open Database

Information card for entry 4514066

Preview

Coordinates	4514066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O2
Calculated formula	C18 H19 N3 O2
SMILES	O=C(OCC)C(c1c2ccccc2n(c1)c1ncccn1)(C)C
Title of publication	Remote C6-Selective Ruthenium-Catalyzed C‒H Alkylation of Indole Derivatives via σ-Activation
Authors of publication	Leitch, Jamie A.; McMullin, Claire L.; Mahon, Mary F.; Bhonoah, Yunas; Frost, Christopher G.
Journal of publication	ACS Catalysis
Year of publication	2017
Pages of publication	2616
a	8.2446 ± 0.0003 Å
b	18.1585 ± 0.0006 Å
c	10.6143 ± 0.0005 Å
α	90°
β	99.541 ± 0.004°
γ	90°
Cell volume	1567.08 ± 0.11 Å³
Cell temperature	150.03 ± 0.1 K
Ambient diffraction temperature	150.03 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4514066.html