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Information card for entry 7230548
Preview
| Coordinates | 7230548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Olanzapine propan-1-ol |
|---|---|
| Chemical name | 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-\ thieno[2,3-<i>b</i>][1,5]benzodiazepine propan-1-ol solvate |
| Formula | C20 H28 N4 O S |
| Calculated formula | C20 H28 N4 O S |
| Title of publication | A random forest model for predicting crystal packing of olanzapine solvates |
| Authors of publication | Bhardwaj, Rajni M.; Reutzel-Edens, Susan M.; Johnston, Blair F.; Florence, Alastair J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 28 |
| Pages of publication | 3947 |
| a | 10.217 ± 0.003 Å |
| b | 13.069 ± 0.004 Å |
| c | 14.918 ± 0.005 Å |
| α | 90° |
| β | 95.342 ± 0.007° |
| γ | 90° |
| Cell volume | 1983.3 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0927 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230548.cif |
| 228883 | 2019-11-17 | cif/ Updating files of 7230548 Original log message: Adding full bibliography for 7230548.cif. |
7230548.cif |
| 207453 | 2018-04-24 | cif/ Adding structures of 7230548 via cif-deposit CGI script. |
7230548.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.