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Information card for entry 1551786
Preview
| Coordinates | 1551786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H28 N2 O |
|---|---|
| Calculated formula | C22 H28 N2 O |
| SMILES | O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC |
| Title of publication | Crystal Structure of Fentanyl Base |
| Authors of publication | OGAWA, Noriko; NAGASE, Hiromasa; ENDO, Tomohiro; LOFTSSON, Thorsteinn; UEDA, Haruhisa |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 83 |
| a | 5.69263 ± 0.0001 Å |
| b | 25.1851 ± 0.0005 Å |
| c | 13.8608 ± 0.0003 Å |
| α | 90° |
| β | 104.204 ± 0.0007° |
| γ | 90° |
| Cell volume | 1926.47 ± 0.07 Å3 |
| Cell temperature | 293.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.1994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551786.cif |
| 216398 | 2019-06-20 | cif/ Adding structures of 1551786 via cif-deposit CGI script. |
1551786.cif |
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