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Information card for entry 2237266
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| Coordinates | 2237266.cif |
|---|---|
| Structure factors | 2237266.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | rac-2,3-Dibromopropionamide |
|---|---|
| Chemical name | <i>rac</i>-2,3-Dibromopropionamide |
| Formula | C3 H5 Br2 N O |
| Calculated formula | C3 H5 Br2 N O |
| SMILES | BrCC(Br)C(=O)N |
| Title of publication | <i>rac</i>-2,3-Dibromopropionamide |
| Authors of publication | Köppen, Robert; Emmerling, Franziska; Koch, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o151 |
| a | 11.926 ± 0.003 Å |
| b | 6.5911 ± 0.0014 Å |
| c | 8.991 ± 0.002 Å |
| α | 90° |
| β | 103.574 ± 0.014° |
| γ | 90° |
| Cell volume | 687 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1967 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.153 |
| Weighted residual factors for all reflections included in the refinement | 0.1841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.773 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237266.cif 2237266.hkl |
| 201979 | 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. |
2237266.cif 2237266.hkl |
| 181294 | 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 2/23/72. |
2237266.cif 2237266.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2237266.cif 2237266.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. | 2237266.cif 2237266.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237266.cif 2237266.hkl |
| 75264 | 2013-03-09 | cif/ Adding structures of 2237266 via cif-deposit CGI script. |
2237266.cif |
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Users of the data should acknowledge the original authors of the
structural data.