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Information card for entry 4508579
Preview
| Coordinates | 4508579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H29 N O3 |
|---|---|
| Calculated formula | C24 H29 N O3 |
| SMILES | c1(ccccc1)CN1CCC(CC1)CC1C(=O)c2cc(c(cc2C1)OC)OC |
| Title of publication | Crystal Structures of Tetramorphic Forms of Donepezil and Energy/Temperature Phase Diagram via Direct Heat Capacity Measurements |
| Authors of publication | Park, Yeojin; Lee, Jangmi; Lee, Sun Hye; Choi, Hoo Gyun; Mao, Chen; Kang, Sung Kwon; Choi, Sang-Eun; Lee, Eun Hee |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 5450 |
| a | 10.365 ± 0.006 Å |
| b | 14.306 ± 0.008 Å |
| c | 16.199 ± 0.009 Å |
| α | 67.375 ± 0.01° |
| β | 79.079 ± 0.007° |
| γ | 71.988 ± 0.007° |
| Cell volume | 2102 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1496 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.791 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508579.cif |
| 179621 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/85. |
4508579.cif |
| 91618 | 2013-12-13 | cif/ Adding structures of 4508579 via cif-deposit CGI script. |
4508579.cif |
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Users of the data should acknowledge the original authors of the
structural data.