Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238440
Preview
| Coordinates | 2238440.cif |
|---|---|
| Structure factors | 2238440.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,3<i>R</i>,8<i>R</i>,11<i>S</i>)-11-Bromo-10-bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene |
|---|---|
| Formula | C16 H22 Br2 Cl2 |
| Calculated formula | C16 H22 Br2 Cl2 |
| SMILES | BrCC1=C[C@@H]2C(C)(C)CCC[C@@]3([C@@]2(C[C@@H]1Br)C3(Cl)Cl)C |
| Title of publication | (1<i>S</i>,3<i>R</i>,8<i>R</i>,11<i>S</i>)-11-Bromo-10-bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene |
| Authors of publication | Benharref, Ahmed; El karroumi, Jamal; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1283 |
| a | 8.2594 ± 0.0007 Å |
| b | 13.0352 ± 0.0011 Å |
| c | 16.6241 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1789.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238440.cif 2238440.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. |
2238440.cif 2238440.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238440.cif 2238440.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238440.cif 2238440.hkl |
| 88298 | 2013-09-04 | cif/ Adding structures of 2238440 via cif-deposit CGI script. |
2238440.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.