Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312618
Preview
| Coordinates | 2312618.cif |
|---|---|
| Structure factors | 2312618.hkl |
| Original IUCr paper | HTML |
| Common name | Matrine caffeinate sesquihydrate |
|---|---|
| Chemical name | (1<i>R</i>,2<i>R</i>,9<i>S</i>,17<i>S</i>)-6-Oxo-7,13-diazatetracyclo[7.7.1.0^2,7^.0^13,17^]heptadecan-13-ium (2<i>E</i>)-3-(3,4-dihydroxyphenyl)prop-2-enoate sesquihydrate |
| Formula | C24 H35 N2 O6.5 |
| Calculated formula | C24 H35 N2 O6.5 |
| Title of publication | Crystal structures and properties of derivatives of the alkaloid matrine: salts and hydrate forms. |
| Authors of publication | Liu, Jiyong; Shi, Dier; Yu, Kaxi; Liu, Shuna; Chen, Linshen; Hu, Xiurong |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 10 |
| a | 8.1508 ± 0.0004 Å |
| b | 11.0066 ± 0.0005 Å |
| c | 25.7084 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2306.37 ± 0.19 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294362 (current) | 2024-09-04 | cif/ hkl/ Adding structures of 2312618, 2312619, 2312620 via cif-deposit CGI script. |
2312618.cif 2312618.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.