Crystallography Open Database

Information card for entry 4108195

Preview

Coordinates	4108195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H31 Cl N2 O2
Calculated formula	C18 H31 Cl N2 O2
SMILES	O.[Cl-].O=C(Nc1c(C)cccc1C)C1[NH+](CCCC)CCCC1
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	18.5429 ± 0.0018 Å
b	7.2296 ± 0.0007 Å
c	28.476 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3817.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1342
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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.	4108195.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108195.cif
56532	2012-05-11	cif/ Adding structures of 4108195 via cif-deposit CGI script.	4108195.cif