Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022141
Preview
| Coordinates | 2022141.cif |
|---|---|
| Structure factors | 2022141.hkl |
| Original IUCr paper | HTML |
| Common name | Negletein |
|---|---|
| Chemical name | 5,6-Dihydroxy-7-methoxy-2-phenyl-4<i>H</i>-chromen-4-one |
| Formula | C16 H12 O5 |
| Calculated formula | C16 H12 O5 |
| SMILES | O1C(=CC(=O)c2c(O)c(O)c(OC)cc12)c1ccccc1 |
| Title of publication | Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin |
| Authors of publication | De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 490 - 499 |
| a | 9.78509 ± 0.00013 Å |
| b | 15.8032 ± 0.0002 Å |
| c | 8.33104 ± 0.00011 Å |
| α | 90° |
| β | 91.3453 ± 0.0011° |
| γ | 90° |
| Cell volume | 1287.92 ± 0.03 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252948 (current) | 2020-06-06 | cif/ hkl/ Adding structures of 2022140, 2022141, 2022142, 2022143 via cif-deposit CGI script. |
2022141.cif 2022141.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.