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Information card for entry 3000440
Preview
| Coordinates | 3000440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H29 N5 O4 S |
|---|---|
| Calculated formula | C23 H29 N5 O4 S |
| SMILES | s1c(cc2C(=Nc3c(Nc12)cccc3)N1CC[NH+](CC1)C)C.O=C([O-])CCC(=O)O.CC#N |
| Title of publication | Structure Elucidation of Olanzapine Molecular Salts by Combining Mechanochemistry and Micro-Electron Diffraction |
| Authors of publication | Gogoi, Diptajyoti; Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Hojo, Hironobu; Kurisu, Genji; Thakuria, Ranjit |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2023 |
| Journal volume | 23 |
| Pages of publication | 5821 - 5826 |
| a | 11.718 Å |
| b | 14.498 Å |
| c | 14.742 Å |
| α | 90° |
| β | 106.84° |
| γ | 90° |
| Cell volume | 2397.08 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 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 | 0.1942 |
| Residual factor for significantly intense reflections | 0.1565 |
| Weighted residual factors for significantly intense reflections | 0.3468 |
| Weighted residual factors for all reflections included in the refinement | 0.3685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | electrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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