Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233236
Preview
| Coordinates | 2233236.cif |
|---|---|
| Structure factors | 2233236.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Carbamoylquinoxalin-1-ium chloride |
|---|---|
| Formula | C9 H8 Cl N3 O |
| Calculated formula | C9 H8 Cl N3 O |
| SMILES | [Cl-].O=C(N)c1nc2c([nH+]c1)cccc2 |
| Title of publication | 3-Carbamoylquinoxalin-1-ium chloride |
| Authors of publication | Harper, James K.; Strobel, Gary; Arif, Atta M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o79 - o80 |
| a | 5.6476 ± 0.0002 Å |
| b | 15.1045 ± 0.0009 Å |
| c | 11.2556 ± 0.0006 Å |
| α | 90° |
| β | 99.993 ± 0.003° |
| γ | 90° |
| Cell volume | 945.58 ± 0.08 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233236.cif 2233236.hkl |
| 181254 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/32. |
2233236.cif 2233236.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233236.cif 2233236.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233236.cif 2233236.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233236.cif 2233236.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233236.cif 2233236.hkl |
| 32297 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233236 via cif-deposit CGI script. |
2233236.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.