Information card for entry 7055930

Structure parameters

• Chemical name: methylpyrrolidinium salicylate
• Formula: C12 H17 N O3
• Calculated formula: C12 H17 N O3
• SMILES: [NH+]1(CCCC1)C.c1(ccccc1O)C(=O)[O-]
• Title of publication: Polyethylene glycol derivatization of the non-active ion in active pharmaceutical ingredient ionic liquids enhances transdermal delivery
• Authors of publication: Zavgorodnya, Oleksandra; Shamshina, Julia L.; Mittenthal, Max; McCrary, Parker D.; Rachiero, Giovanni P.; Titi, Hatem M.; Rogers, Robin D.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1499
• a: 11.655 ± 0.005 Å
• b: 9.012 ± 0.004 Å
• c: 12.686 ± 0.005 Å
• α: 90°
• β: 115.981 ± 0.004°
• γ: 90°
• Cell volume: 1197.8 ± 0.9 ų
• Cell temperature: 196 ± 2 K
• Ambient diffraction temperature: 196 ± 2 K
• Number of distinct elements: 4
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No