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Information card for entry 2108256
Preview
| Coordinates | 2108256.cif |
|---|---|
| Structure factors | 2108256.hkl |
| Original paper (by DOI) | HTML |
| Common name | Pridinol mesylate hydrate |
|---|---|
| Chemical name | 1,1-Di\#173;phenyl-3-piperidino-1-propanol, methanesulfonate, hydrate. |
| Formula | C21 H31 N O5 S |
| Calculated formula | C21 H31 N O5 S |
| SMILES | C1CCCC[NH+]1CCC(c1ccccc1)(c1ccccc1)O.O.CS(=O)(=O)[O-] |
| Title of publication | A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate |
| Authors of publication | Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 304 - 310 |
| a | 8.2086 ± 0.0002 Å |
| b | 17.9355 ± 0.0006 Å |
| c | 15.0983 ± 0.0005 Å |
| α | 90° |
| β | 94.77 ± 0.002° |
| γ | 90° |
| Cell volume | 2215.15 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208050 (current) | 2018-05-30 | cif/ hkl/ Adding structures of 2108255, 2108256 via cif-deposit CGI script. |
2108256.cif 2108256.hkl |
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Users of the data should acknowledge the original authors of the
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