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Information card for entry 4513165
Preview
| Coordinates | 4513165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H37 N O6 S |
|---|---|
| Calculated formula | C31 H37 N O6 S |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.[NH+]1(CCC(CC1)CC1Cc2cc(c(cc2C1=O)OC)OC)Cc1ccccc1 |
| Title of publication | Sulfonic Acid Salts of Donepezil and Stabilization of Amorphous Donepezil via Formation of Amorphous Salts |
| Authors of publication | Lee, Sun Hye; Bae, Jae Ho; Park, Yeojin; Adhikari, Bishal Raj; Mao, Chen; Kim, Daeyoung; Kim, Kyung Im; Kang, Sung Kwon; Lee, Eun Hee |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3123 |
| a | 8.4004 ± 0.0013 Å |
| b | 12.2217 ± 0.0018 Å |
| c | 27.844 ± 0.004 Å |
| α | 90° |
| β | 92.11 ± 0.003° |
| γ | 90° |
| Cell volume | 2856.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1247 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513165.cif |
| 140062 | 2015-07-05 | cif/ Updating files of 4513165, 4513166, 4513167 Original log message: Adding full bibliography for 4513165--4513167.cif. |
4513165.cif |
| 138014 | 2015-06-05 | cif/ Adding structures of 4513165 via cif-deposit CGI script. |
4513165.cif |
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Users of the data should acknowledge the original authors of the
structural data.