Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7221763
Preview
| Coordinates | 7221763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-bromo-5-methylisoxazol-3-amine |
|---|---|
| Chemical name | 4-bromo-5-methylisoxazol-3-amine |
| Formula | C4 H5 Br N2 O |
| Calculated formula | C4 H5 Br N2 O |
| SMILES | Brc1c(onc1N)C |
| Title of publication | Proposal for crystallization of 3-amino-4-halo-5-methylisoxazoles: an energetic and topological approach |
| Authors of publication | Martins, M. A. P.; Meyer, A. R.; Tier, A. Z.; Longhi, K.; Ducati, L. C.; Bonacorso, H. G.; Zanatta, N.; Frizzo, C. P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 38 |
| Pages of publication | 7381 |
| a | 6.4176 ± 0.0007 Å |
| b | 7.1023 ± 0.0009 Å |
| c | 7.537 ± 0.001 Å |
| α | 94.502 ± 0.008° |
| β | 100.535 ± 0.007° |
| γ | 115.558 ± 0.006° |
| Cell volume | 299.86 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0575 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221763.cif |
| 171016 | 2015-12-09 | cif/ Updating files of 7221761, 7221762, 7221763 Original log message: Adding full bibliography for 7221761--7221763.cif. |
7221763.cif |
| 153328 | 2015-08-11 | cif/ Adding structures of 7221761, 7221762, 7221763 via cif-deposit CGI script. |
7221763.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.