Information card for entry 4108197

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 ų
• 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 Fobs: No