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Information card for entry 2233080
Preview
| Coordinates | 2233080.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-[2-(4-Bromobenzoyl)ethyl]isopropylaminium chloride |
|---|---|
| Formula | C12 H17 Br Cl N O |
| Calculated formula | C12 H17 Br Cl N O |
| SMILES | Brc1ccc(cc1)C(=O)CC[NH2+]C(C)C.[Cl-] |
| Title of publication | <i>N</i>-[2-(4-Bromobenzoyl)ethyl]isopropylaminium chloride |
| Authors of publication | Aydın, Abdullah; Akkurt, Mehmet; Gul, Halise Inci; Mete, Ebru; Sahin, Ertan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o71 |
| a | 19.7122 ± 0.0004 Å |
| b | 19.7122 ± 0.0004 Å |
| c | 7.1738 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2787.53 ± 0.11 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.1359 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.1539 |
| Weighted residual factors for all reflections included in the refinement | 0.1805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2233080.cif |
| 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. |
2233080.cif |
| 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. |
2233080.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233080.cif |
| 32132 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233080 via cif-deposit CGI script. |
2233080.cif |
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Users of the data should acknowledge the original authors of the
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