Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244115
Preview
| Coordinates | 2244115.cif |
|---|---|
| Structure factors | 2244115.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 5-methyl-3-(10-nitroanthracen-9-yl)isoxazole-4-carboxylate |
|---|---|
| Formula | C21 H16 N2 O5 |
| Calculated formula | C21 H16 N2 O5 |
| Title of publication | Syntheses and crystal structures of a nitro–anthracene–isoxazole and its oxidation product |
| Authors of publication | Li, Chun; Weaver, Matthew J.; Campbell, Michael J.; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 7 |
| a | 16.4968 ± 0.001 Å |
| b | 14.8697 ± 0.0009 Å |
| c | 16.1836 ± 0.0009 Å |
| α | 90° |
| β | 114.879 ± 0.003° |
| γ | 90° |
| Cell volume | 3601.5 ± 0.4 Å3 |
| Cell temperature | 99.9 K |
| Ambient diffraction temperature | 99.9 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1416 |
| Weighted residual factors for all reflections included in the refinement | 0.1584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275971 (current) | 2022-06-11 | cif/ hkl/ Adding structures of 2244115, 2244116 via cif-deposit CGI script. |
2244115.cif 2244115.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.