Information card for entry 7053170

Structure parameters

• Formula: C10 H23 N O2
• Calculated formula: C10 H23 N O2
• SMILES: C(CCCCCCC)[NH3+].CC(=O)[O-]
• Title of publication: Drug specific, tuning of an ionic liquid's hydrophilic‒lipophilic balance to improve water solubility of poorly soluble active pharmaceutical ingredients
• Authors of publication: McCrary, Parker D.; Beasley, Preston A.; Gurau, Gabriela; Narita, Asako; Barber, Patrick S.; Cojocaru, O. Andreea; Rogers, Robin D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 7
• Pages of publication: 2196
• a: 5.4838 ± 0.0008 Å
• b: 26.117 ± 0.004 Å
• c: 8.228 ± 0.0012 Å
• α: 90°
• β: 100.331 ± 0.005°
• γ: 90°
• Cell volume: 1159.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No