Information card for entry 2018407

Structure parameters

• Common name: loperamide hydrochloride anhydrate
• Chemical name: 1-[3-(dimethylcarbamoyl)-3,3-diphenylpropyl]-4-hydroxy- 4-(4-methylphenyl)piperidin-1-ium chloride
• Formula: C29 H34 Cl2 N2 O2
• Calculated formula: C29 H34 Cl2 N2 O2
• SMILES: Clc1ccc(cc1)C1(O)CC[NH+](CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1.[Cl-]
• Title of publication: Antidiarrhetic loperamide hydrochloride
• Authors of publication: Brüning, Jürgen; Podgorski, Dragica; Alig, Edith; Bats, Jan W.; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o111 - o113
• a: 16.6542 ± 0.0016 Å
• b: 12.2529 ± 0.0012 Å
• c: 13.141 ± 0.0012 Å
• α: 90°
• β: 101.577 ± 0.009°
• γ: 90°
• Cell volume: 2627 ± 0.4 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes