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Information card for entry 2239253
Preview
| Coordinates | 2239253.cif |
|---|---|
| Structure factors | 2239253.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(1<i>S</i>,6<i>R</i>,7<i>S</i>,9<i>R</i>)-8,8-Dibromo-5,5,9-trimethyltricyclo[4.4.0.1^7,9^]decan-1-yl]ethanone |
|---|---|
| Formula | C16 H24 Br2 O |
| Calculated formula | C16 H24 Br2 O |
| SMILES | CC(=O)[C@@]12CCCC([C@H]2[C@H]2[C@@](CC1)(C2(Br)Br)C)(C)C |
| Title of publication | 1-[(1<i>S</i>,6<i>R</i>,7<i>S</i>,9<i>R</i>)-8,8-Dibromo-5,5,9-trimethyltricyclo[4.4.0.1^7,9^]decan-1-yl]ethanone |
| Authors of publication | Zaki, Mohamed; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o444 |
| a | 13.5013 ± 0.0019 Å |
| b | 14.042 ± 0.002 Å |
| c | 17.213 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3263.3 ± 0.9 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0552 |
| Weighted residual factors for all reflections included in the refinement | 0.0595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239253.cif 2239253.hkl |
| 181311 | 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 2/23/92. |
2239253.cif 2239253.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. |
2239253.cif 2239253.hkl |
| 108825 | 2014-04-03 | cif/ hkl/ Adding structures of 2239253 via cif-deposit CGI script. |
2239253.cif 2239253.hkl |
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Users of the data should acknowledge the original authors of the
structural data.