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Information card for entry 2239424
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| Coordinates | 2239424.cif |
|---|---|
| Structure factors | 2239424.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Anilino-5,5-dimethylcyclohex-2-enone |
|---|---|
| Formula | C14 H17 N O |
| Calculated formula | C14 H17 N O |
| SMILES | O=C1C=C(CC(C1)(C)C)Nc1ccccc1 |
| Title of publication | 3-Anilino-5,5-dimethylcyclohex-2-enone |
| Authors of publication | Boulebd, Houssem; Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Belfaitah, Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o233 - o234 |
| a | 10.1766 ± 0.0019 Å |
| b | 13.159 ± 0.002 Å |
| c | 9.2877 ± 0.0017 Å |
| α | 90° |
| β | 104.062 ± 0.007° |
| γ | 90° |
| Cell volume | 1206.5 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2239424.cif 2239424.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239424.cif 2239424.hkl |
| 181313 | 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 2/23/94. |
2239424.cif 2239424.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. |
2239424.cif 2239424.hkl |
| 110707 | 2014-04-19 | cif/ hkl/ Adding structures of 2239424 via cif-deposit CGI script. |
2239424.cif 2239424.hkl |
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Users of the data should acknowledge the original authors of the
structural data.