Crystallography Open Database

Information card for entry 7112562

Preview

Coordinates	7112562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 K N O1.5
Calculated formula	C16 H26 K N O1.5
SMILES	C1CCCO1.O1CCCC1.C([CH-]c1ccccc1)N(C)C.[K+]
Title of publication	Direct benzylic metalation of a phenethylamine derivative: potassium as the key to both generation and stabilization of a labile anion.
Authors of publication	Unkelbach, Christian; Rosenbaum, Hannah S.; Strohmann, Carsten
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	86
Pages of publication	10612 - 10614
a	9.3923 ± 0.0003 Å
b	9.3923 ± 0.0003 Å
c	67.355 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5145.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.1609
Residual factor for significantly intense reflections	0.1111
Weighted residual factors for significantly intense reflections	0.3274
Weighted residual factors for all reflections included in the refinement	0.3522
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
187017 (current)	2016-10-07	Fixing some Z values and formulae in K compounds.	7112562.cif
180239	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112562.cif
110819	2014-04-20	cif/ Adding structures of 7112558, 7112559, 7112560, 7112561, 7112562 via cif-deposit CGI script.	7112562.cif