Crystallography Open Database

Information card for entry 7112559

Preview

Coordinates	7112559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 N O
Calculated formula	C16 H25 N O
SMILES	OC1(C(CN(C)C)c2ccccc2)CCCCC1
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	8.3576 ± 0.001 Å
b	19.611 ± 0.002 Å
c	8.8256 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1446.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112559.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.	7112559.cif
110819	2014-04-20	cif/ Adding structures of 7112558, 7112559, 7112560, 7112561, 7112562 via cif-deposit CGI script.	7112559.cif