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Information card for entry 2022817
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| Coordinates | 2022817.cif |
|---|---|
| Structure factors | 2022817.hkl |
| Original IUCr paper | HTML |
| Common name | Trihexyphenidylium 4-hydroxybenzoate |
|---|---|
| Chemical name | 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 4-hydroxybenzoate |
| Formula | C27 H37 N O4 |
| Calculated formula | C27 H37 N O4 |
| Title of publication | Crystal structures of four organic salts of trihexyphenidyl at 90 K |
| Authors of publication | Vinaya,; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 8 |
| a | 45.098 ± 0.002 Å |
| b | 8.5314 ± 0.0005 Å |
| c | 12.3516 ± 0.0006 Å |
| α | 90° |
| β | 101.789 ± 0.002° |
| γ | 90° |
| Cell volume | 4652 ± 0.4 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| 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 |
|---|---|---|---|
| 285218 (current) | 2023-07-15 | cif/ hkl/ Adding structures of 2022816, 2022817, 2022818, 2022819 via cif-deposit CGI script. |
2022817.cif 2022817.hkl |
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Users of the data should acknowledge the original authors of the
structural data.