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Information card for entry 2108733
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| Coordinates | 2108733.cif |
|---|---|
| Structure factors | 2108733.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | C17 H20 N4 S, C6 H6 O |
|---|---|
| Formula | C23 H26 N4 O S |
| Calculated formula | C23 H26 N4 O S |
| SMILES | Oc1ccccc1.CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C |
| Title of publication | A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction |
| Authors of publication | Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| a | 9.4054 ± 0.0008 Å |
| b | 10.4228 ± 0.0011 Å |
| c | 11.9607 ± 0.0008 Å |
| α | 96.683 ± 0.004° |
| β | 95.288 ± 0.003° |
| γ | 104.474 ± 0.003° |
| Cell volume | 1118.59 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.3896 |
| Residual factor for significantly intense reflections | 0.314 |
| Weighted residual factors for significantly intense reflections | 0.5996 |
| Weighted residual factors for all reflections included in the refinement | 0.6255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.016 |
| Diffraction radiation wavelength | 0.0335 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259230 (current) | 2020-11-24 | cif/ hkl/ Adding structures of 2108733, 2108734 via cif-deposit CGI script. |
2108733.cif 2108733.hkl |
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