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Information card for entry 2238059
Preview
| Coordinates | 2238059.cif |
|---|---|
| Structure factors | 2238059.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one |
|---|---|
| Formula | C16 H22 Cl2 O |
| Calculated formula | C16 H22 Cl2 O |
| SMILES | CC1=C[C@@H]2C(C)(C)CCC[C@@]3([C@@]2(CC1=O)C3(Cl)Cl)C |
| Title of publication | (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one |
| Authors of publication | Ourhriss, Naja; Benharref, Ahmed; Oukhrib, Abdelouahd; Daran, Jean-Claude; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o830 |
| a | 8.878 ± 0.0003 Å |
| b | 10.334 ± 0.0003 Å |
| c | 8.923 ± 0.0003 Å |
| α | 90° |
| β | 108.805 ± 0.004° |
| γ | 90° |
| Cell volume | 774.94 ± 0.05 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2238059.cif 2238059.hkl |
| 181302 | 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 2/23/80. |
2238059.cif 2238059.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. |
2238059.cif 2238059.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238059.cif 2238059.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238059.cif 2238059.hkl |
| 86769 | 2013-07-11 | cif/ Adding structures of 2238059 via cif-deposit CGI script. |
2238059.cif |
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Users of the data should acknowledge the original authors of the
structural data.