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Information card for entry 1552850
Preview
| Coordinates | 1552850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N O2 |
|---|---|
| Calculated formula | C16 H21 N O2 |
| SMILES | O=C(NCC[C@H]1c2c3c(OCC3)ccc2CC1)CC |
| Title of publication | Crystal Structures of Two Important Pharmaceuticals Solved by 3D Precession Electron Diffraction Tomography |
| Authors of publication | Das, Partha P.; Mugnaioli, Enrico; Nicolopoulos, Stavros; Tossi, Camilla; Gemmi, Mauro; Galanis, Athanasios; Borodi, Gheorghe; Pop, Mihaela M. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2018 |
| Journal volume | 22 |
| Journal issue | 10 |
| Pages of publication | 1365 |
| a | 5.045 ± 0.0004 Å |
| b | 12.4178 ± 0.0011 Å |
| c | 23.187 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1452.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.179 |
| Weighted residual factors for all reflections included in the refinement | 0.2043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 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. |
1552850.cif |
| 227488 | 2019-11-12 | cif/ Adding structures of 1552850 via cif-deposit CGI script. |
1552850.cif |
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Users of the data should acknowledge the original authors of the
structural data.