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Information card for entry 4519489
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| Coordinates | 4519489.cif |
|---|---|
| Structure factors | 4519489.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-{3-[3-(4-bromophenyl)propoxy]propyl}piperidin-1-ium chloride hydrate |
|---|---|
| Formula | C17 H27.87 Br Cl N O1.43 |
| Calculated formula | C17 H27.88 Br Cl N O1.44 |
| 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 | 7.1158 ± 0.0004 Å |
| b | 8.3038 ± 0.0006 Å |
| c | 16.0142 ± 0.0011 Å |
| α | 90° |
| β | 98.369 ± 0.004° |
| γ | 90° |
| Cell volume | 936.17 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.153 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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 |
|---|---|---|---|
| 291185 (current) | 2024-04-11 | cif/ hkl/ Adding structures of 4519489 via cif-deposit CGI script. |
4519489.cif 4519489.hkl |
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Users of the data should acknowledge the original authors of the
structural data.