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Information card for entry 2236880
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| Coordinates | 2236880.cif |
|---|---|
| Structure factors | 2236880.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-3,7,7,10- tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one |
|---|---|
| Formula | C16 H22 Br2 O |
| Calculated formula | C16 H22 Br2 O |
| SMILES | [C@@]123C([C@@]1(CCCC([C@H]2C=C(C(=O)C3)C)(C)C)C)(Br)Br |
| Title of publication | (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one |
| Authors of publication | Oukhrib, Abdelouahd; Benharref, Ahmed; Saadi, Mohamed; El Ammari, Lahcen; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3341 - o3342 |
| a | 6.7369 ± 0.0001 Å |
| b | 14.7635 ± 0.0003 Å |
| c | 16.3543 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1626.6 ± 0.05 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2236880.cif 2236880.hkl |
| 181290 | 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 2/23/68. |
2236880.cif 2236880.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. |
2236880.cif 2236880.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236880.cif 2236880.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. | 2236880.cif 2236880.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236880.cif 2236880.hkl |
| 71141 | 2013-01-18 | cif/ Adding structures of 2236880 via cif-deposit CGI script. |
2236880.cif |
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Users of the data should acknowledge the original authors of the
structural data.