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Information card for entry 4519485
Preview
| Coordinates | 4519485.cif |
|---|---|
| Structure factors | 4519485.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidin-1-ium 1-{3-[3-(4-methylphenyl)propoxy]propyl}piperidin-1-ium 0.42:0.58 chloride hydrate |
|---|---|
| Formula | C17.58 H28.99 Cl1.41 N O1.12 |
| Calculated formula | C17.582 H28.972 Cl1.418 N O1.113 |
| Title of publication | Exploring Polymorphism: Hydrochloride Salts of Pitolisant and Analogues |
| Authors of publication | Patel, Jessica; Leduc, Zachary; Numez Avila, Aaron Gabriel; Glover, Joseph A.; Wu, Kelin; Zhang, Yuxing; Zhang, Jing; Zhai, Xiaoting; Jing, Huize; Chen, Alex M.; Chartrand, Daniel; Maris, Thierry; Day, Graeme M.; Wuest, James D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2024 |
| Journal volume | 24 |
| Pages of publication | 1268 - 1283 |
| a | 7.1317 ± 0.0006 Å |
| b | 8.316 ± 0.0007 Å |
| c | 15.8471 ± 0.0016 Å |
| α | 90° |
| β | 97.653 ± 0.005° |
| γ | 90° |
| Cell volume | 931.48 ± 0.15 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1397 |
| Residual factor for significantly intense reflections | 0.0929 |
| Weighted residual factors for significantly intense reflections | 0.2795 |
| Weighted residual factors for all reflections included in the refinement | 0.3319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291181 (current) | 2024-04-11 | cif/ hkl/ Adding structures of 4519485 via cif-deposit CGI script. |
4519485.cif 4519485.hkl |
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Users of the data should acknowledge the original authors of the
structural data.