Information card for entry 2108256

Structure parameters

• Common name: Pridinol mesylate hydrate
• Chemical name: 1,1-Di\#173;phenyl-3-piperidino-1-propanol, methanesulfonate, hydrate.
• Formula: C21 H31 N O5 S
• Calculated formula: C21 H31 N O5 S
• SMILES: C1CCCC[NH+]1CCC(c1ccccc1)(c1ccccc1)O.O.CS(=O)(=O)[O-]
• Title of publication: A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate
• Authors of publication: Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 304 - 310
• a: 8.2086 ± 0.0002 Å
• b: 17.9355 ± 0.0006 Å
• c: 15.0983 ± 0.0005 Å
• α: 90°
• β: 94.77 ± 0.002°
• γ: 90°
• Cell volume: 2215.15 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes