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Information card for entry 2240562
Preview
| Coordinates | 2240562.cif |
|---|---|
| Structure factors | 2240562.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-10-Bromomethyl-2,2-dichloro-9,10-epoxy-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodecane |
|---|---|
| Formula | C16 H23 Br Cl2 O |
| Calculated formula | C16 H23 Br Cl2 O |
| SMILES | [C@H]12[C@H]3[C@](CC[C@@]41C([C@@]4(CCCC2(C)C)C)(Cl)Cl)(CBr)O3 |
| Title of publication | Crystal structure of (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-10-bromomethyl-2,2-dichloro-9,10-epoxy-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodecane |
| Authors of publication | Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o284 - o285 |
| a | 8.8748 ± 0.0005 Å |
| b | 11.2102 ± 0.0006 Å |
| c | 16.8597 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1677.34 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240562.cif 2240562.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240562.cif 2240562.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240562.cif 2240562.hkl |
| 135216 | 2015-04-10 | cif/ hkl/ Adding structures of 2240562 via cif-deposit CGI script. |
2240562.cif 2240562.hkl |
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Users of the data should acknowledge the original authors of the
structural data.