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Information card for entry 7059118
Preview
| Coordinates | 7059118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 Cl N O4 |
|---|---|
| Calculated formula | C20 H22 Cl N O4 |
| Title of publication | Improving solubility and avoiding hygroscopicity of tetrahydroberberine by forming hydrochloride salts by introducing solvents: [HTHB]Cl, [HTHB]Cl·CH3OH and [HTHB]Cl·CH3COOH |
| Authors of publication | Zhang, Yunan; Zhang, Dajun; Zhang, Yu; Liu, Lixin; Zhang, Xuesong; Zhang, Lei; Zhang, Yunjie; Chang, Liang; Fan, Qiushuang; Zhang, Yongbiao; Xi, Jiaming; Zhang, Qiang |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 22 |
| Pages of publication | 13268 |
| a | 7.5563 ± 0.0003 Å |
| b | 9.6115 ± 0.0005 Å |
| c | 23.9913 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1742.43 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7059118.cif |
| 235716 | 2019-11-24 | cif/ Adding structures of 7059118, 7059119, 7059120 via cif-deposit CGI script. |
7059118.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.