Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519488
Preview
Coordinates | 4519488.cif |
---|---|
Structure factors | 4519488.hkl |
Original paper (by DOI) | HTML |
Chemical name | 1-{3-[3-(4-methylphenyl)propoxy]propyl}piperidin-1-ium chloride |
---|---|
Formula | C18 H30 Cl N O |
Calculated formula | C18 H30 Cl N O |
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 | 7.2009 ± 0.0003 Å |
b | 8.3544 ± 0.0004 Å |
c | 15.8855 ± 0.0008 Å |
α | 90° |
β | 97.19 ± 0.002° |
γ | 90° |
Cell volume | 948.14 ± 0.08 Å3 |
Cell temperature | 250 K |
Ambient diffraction temperature | 250 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 | 0.1089 |
Residual factor for significantly intense reflections | 0.0965 |
Weighted residual factors for significantly intense reflections | 0.2611 |
Weighted residual factors for all reflections included in the refinement | 0.2918 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.305 |
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 |
---|---|---|---|
291184 (current) | 2024-04-11 | cif/ hkl/ Adding structures of 4519488 via cif-deposit CGI script. |
4519488.cif 4519488.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.