Information card for entry 7053169

Structure parameters

• Formula: C8 H19 N O2
• Calculated formula: C8 H19 N O2
• SMILES: C(CCCCC)[NH3+].C(=O)(C)[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: 5.6471 ± 0.0007 Å
• b: 20.606 ± 0.004 Å
• c: 9.0626 ± 0.0013 Å
• α: 90°
• β: 103.672 ± 0.012°
• γ: 90°
• Cell volume: 1024.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.122
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No