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Information card for entry 2239702
Preview
| Coordinates | 2239702.cif |
|---|---|
| Structure factors | 2239702.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Bromo-<i>N</i>-(3,5-di-<i>tert</i>-butylphenyl)propanamide |
|---|---|
| Formula | C17 H26 Br N O |
| Calculated formula | C17 H26 Br N O |
| SMILES | BrCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1 |
| Title of publication | 3-Bromo-<i>N</i>-(3,5-di-<i>tert</i>-butylphenyl)propanamide |
| Authors of publication | Abo-Amer, Anwar; Al-Refai, Mahmoud; Puddephatt, Richard J.; Ali, Basem F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o770 |
| a | 15.666 ± 0.002 Å |
| b | 11.4885 ± 0.0016 Å |
| c | 9.7829 ± 0.0014 Å |
| α | 90° |
| β | 97.436 ± 0.004° |
| γ | 90° |
| Cell volume | 1745.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0874 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
2239702.cif 2239702.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239702.cif 2239702.hkl |
| 181316 | 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 2/23/97. |
2239702.cif 2239702.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. |
2239702.cif 2239702.hkl |
| 118139 | 2014-06-26 | cif/ hkl/ Adding structures of 2239702 via cif-deposit CGI script. |
2239702.cif 2239702.hkl |
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