Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239310
Preview
| Coordinates | 2239310.cif |
|---|---|
| Structure factors | 2239310.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>R</i>)-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.0^4,6^]dodecan-12-one |
|---|---|
| Formula | C16 H24 Br2 O |
| Calculated formula | C16 H24 Br2 O |
| SMILES | O=C1[C@@H]2[C@@H]3C([C@@]3(CC[C@@]1(C)CCCC2(C)C)C)(Br)Br |
| Title of publication | (1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>R</i>)-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.0^4,6^]dodecan-12-one |
| Authors of publication | Zaki, Mohamed; Benharref, Ahmed; Daran, Jean-Claude; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o526 |
| a | 6.655 ± 0.0003 Å |
| b | 9.4142 ± 0.0004 Å |
| c | 12.9389 ± 0.0013 Å |
| α | 86.008 ± 0.006° |
| β | 83.921 ± 0.006° |
| γ | 89.511 ± 0.004° |
| Cell volume | 804.13 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239310.cif 2239310.hkl |
| 181312 | 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 2/23/93. |
2239310.cif 2239310.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. |
2239310.cif 2239310.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239310.cif 2239310.hkl |
| 109380 | 2014-04-11 | cif/ hkl/ Adding structures of 2239310 via cif-deposit CGI script. |
2239310.cif 2239310.hkl |
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.