Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241220
Preview
| Coordinates | 2241220.cif |
|---|---|
| Structure factors | 2241220.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium bromide monohydrate |
|---|---|
| Formula | C12 H10 Br3 N3 O2 |
| Calculated formula | C12 H10 Br3 N3 O2 |
| SMILES | [Br-].Brc1c2[n+]3ccccc3C(=O)Nc2cc(Br)c1N.O |
| Title of publication | Crystal structure of 2-amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium bromide monohydrate |
| Authors of publication | Faizi, Md. Serajul Haque; Parashchenko, Yuliia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1332 - 1335 |
| a | 7.5069 ± 0.0007 Å |
| b | 9.7435 ± 0.001 Å |
| c | 10.782 ± 0.001 Å |
| α | 88.49 ± 0.007° |
| β | 73.798 ± 0.007° |
| γ | 71.981 ± 0.007° |
| Cell volume | 718.61 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1482 |
| Weighted residual factors for all reflections included in the refinement | 0.1553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241220.cif 2241220.hkl |
| 169815 | 2015-10-29 | cif/ hkl/ Adding structures of 2241220 via cif-deposit CGI script. |
2241220.cif 2241220.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.