Information card for entry 4108195

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 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: 0.1342
• 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 Fobs: No