Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226680
Preview
| Coordinates | 7226680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Sanguinarine |
|---|---|
| Formula | C21 H17 N O5 |
| Calculated formula | C21 H17 N O5 |
| SMILES | O1COc2c1cc1c3N(C)[C@H](OC)c4c(c3ccc1c2)ccc1OCOc41 |
| Title of publication | Absolute asymmetric synthesis of a sanguinarine derivative through crystal–solution interactions |
| Authors of publication | Zhang, Qi; Jia, Lina; Wang, Jian-Rong; Mei, Xuefeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 46 |
| Pages of publication | 8834 |
| a | 7.7154 ± 0.0002 Å |
| b | 9.5901 ± 0.0003 Å |
| c | 22.5595 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1669.21 ± 0.08 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226680.cif |
| 190068 | 2017-01-09 | cif/ Updating files of 7226679, 7226680, 7226681 Original log message: Adding full bibliography for 7226679--7226681.cif. |
7226680.cif |
| 186849 | 2016-09-30 | cif/ Adding structures of 7226679, 7226680, 7226681 via cif-deposit CGI script. |
7226680.cif |
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.