Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2010471
Preview
| Coordinates | 2010471.cif |
|---|
| Common name | aurone |
|---|---|
| Formula | C17 H13 N O4 |
| Calculated formula | C17 H13 N O4 |
| SMILES | c1(ccc(cc1)/C=C1/C(=O)c2c(cc(cc2O1)C)C)N(=O)=O |
| Title of publication | 4,6-Dimethyl-2-(4-nitrobenzylidene)-3(2H)-benzofuranone |
| Authors of publication | B. Satish Goud; Kaliyamoorthy Panneerselvam; David E. Zacharias; Gautam R. Desiraju |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Pages of publication | 265 - 267 |
| a | 8.161 ± 0.001 Å |
| b | 8.222 ± 0.001 Å |
| c | 23.113 ± 0.002 Å |
| α | 93.46 ± 0.02° |
| β | 96.88 ± 0.02° |
| γ | 113.43 ± 0.02° |
| Cell volume | 1402.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Version history is temporarily not available due to server issues.
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.