Information card for entry 7212280

Structure parameters

• Formula: C23 H31 N O5
• Calculated formula: C23 H31 N O5
• SMILES: [C@H]1(CCCC[C@]1(c1cccc(c1)OC)O)C[NH+](C)C.Oc1ccccc1C(=O)[O-].[C@@H]1(CCCC[C@@]1(c1cccc(c1)OC)O)C[NH+](C)C.Oc1ccccc1C(=O)[O-]
• Title of publication: In search of pure liquid salt forms of aspirin: ionic liquid approaches with acetylsalicylic acid and salicylic acid.
• Authors of publication: Bica, Katharina; Rijksen, Christiaan; Nieuwenhuyzen, Mark; Rogers, Robin D.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2011 - 2017
• a: 9.051 ± 0.001 Å
• b: 9.834 ± 0.003 Å
• c: 12.765 ± 0.004 Å
• α: 74.69 ± 0.02°
• β: 89.45 ± 0.02°
• γ: 76.56 ± 0.02°
• Cell volume: 1064.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No