Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226167
Preview
| Coordinates | 2226167.cif |
|---|---|
| Structure factors | 2226167.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 3',5'-dibromo-4'-nethoxyisonitrosoacetanilide |
|---|---|
| Chemical name | (2<i>E</i>)-<i>N</i>-(3,5-Dibromo-4-methoxyphenyl)-2-(hydroxyimino)acetamide |
| Formula | C9 H8 Br2 N2 O3 |
| Calculated formula | C9 H8 Br2 N2 O3 |
| SMILES | Brc1cc(NC(=O)/C=N/O)cc(Br)c1OC |
| Title of publication | (2<i>E</i>)-<i>N</i>-(3,5-Dibromo-4-methoxyphenyl)-2-(hydroxyimino)acetamide |
| Authors of publication | Garden, Simon J.; Pinto, Angelo C.; da Cunha, Fernanda R.; Fontes, Silvia P.; Lima, A. S.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1436 - o1437 |
| a | 10.3841 ± 0.0002 Å |
| b | 8.8535 ± 0.0001 Å |
| c | 13.0164 ± 0.0003 Å |
| α | 90° |
| β | 106.356 ± 0.001° |
| γ | 90° |
| Cell volume | 1148.24 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226167.cif 2226167.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226167.cif 2226167.hkl |
| 181182 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/61. |
2226167.cif 2226167.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2226167.cif 2226167.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226167.cif 2226167.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. | 2226167.cif 2226167.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226167.cif 2226167.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226167.cif 2226167.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226167.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.