Crystallography Open Database

Information card for entry 7112558

Preview

Coordinates	7112558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N O
Calculated formula	C23 H25 N O
SMILES	C(c1ccccc1)(c1ccccc1)(C(c1ccccc1)CN(C)C)O
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	39.761 ± 0.004 Å
b	30.556 ± 0.003 Å
c	5.9332 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7208.5 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0344
Weighted residual factors for all reflections included in the refinement	0.0367
Goodness-of-fit parameter for all reflections included in the refinement	0.843
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.	7112558.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.	7112558.cif
110819	2014-04-20	cif/ Adding structures of 7112558, 7112559, 7112560, 7112561, 7112562 via cif-deposit CGI script.	7112558.cif