Crystallography Open Database

Information card for entry 4108197

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Structure parameters

Formula	C13 H21 Cl N2 O2
Calculated formula	C13 H21 Cl N2 O2
SMILES	[Cl-].O(C(=O)c1ccc(N)cc1)CC[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	14.009 ± 0.002 Å
b	8.2472 ± 0.0012 Å
c	24.853 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2871.4 ± 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	0.0621
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108197.cif
178827	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.	4108197.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108197.cif
56534	2012-05-11	cif/ Adding structures of 4108197 via cif-deposit CGI script.	4108197.cif