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Information card for entry 7053170
Preview
| Coordinates | 7053170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053170.cif |
| 180085 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31. |
7053170.cif |
| 90676 | 2013-11-18 | cif/ Adding structures of 7053169, 7053170 via cif-deposit CGI script. |
7053170.cif |
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Users of the data should acknowledge the original authors of the
structural data.