Crystallography Open Database

Information card for entry 4108196

Preview

Coordinates	4108196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H25 Cl N2 O2
Calculated formula	C14 H25 Cl N2 O2
SMILES	[Cl-].O.O=C(Nc1c(cccc1C)C)C[NH+](CC)CC
Title of publication	Application of Solid-State 35Cl NMR to the Structural Characterization of Hydrochloride Pharmaceuticals and their Polymorphs
Authors of publication	Hiyam Hamaed; Jenna M. Pawlowski; Benjamin F.T. Cooper; Riqiang Fu; S. Holger Eichhorn; Robert W. Schurko
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	11056 - 11065
a	8.391 ± 0.002 Å
b	7.015 ± 0.0017 Å
c	26.163 ± 0.006 Å
α	90°
β	91.414 ± 0.003°
γ	90°
Cell volume	1539.6 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1897
Residual factor for significantly intense reflections	0.1396
Weighted residual factors for significantly intense reflections	0.269
Weighted residual factors for all reflections included in the refinement	0.2812
Goodness-of-fit parameter for all reflections included in the refinement	1.457
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
178827 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81.	4108196.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108196.cif
56533	2012-05-11	cif/ Adding structures of 4108196 via cif-deposit CGI script.	4108196.cif