Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239491
Preview
| Coordinates | 2239491.cif |
|---|---|
| Structure factors | 2239491.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,2<i>R</i>,3<i>S</i>,6<i>S</i>,7<i>R</i>)-3,7,11,11-Tetramethyl-6,7-epoxybicyclo[5.4.0]undecane-2-ol |
|---|---|
| Formula | C15 H26 O2 |
| Calculated formula | C15 H26 O2 |
| SMILES | C[C@H]1CC[C@@]23[C@H]([C@@H]1O)C(C)(C)CCC[C@]3(O2)C |
| Title of publication | (1<i>S</i>,2<i>R</i>,3<i>S</i>,6<i>S</i>,7<i>R</i>)-3,7,11,11-Tetramethyl-6,7-epoxybicyclo[5.4.0]undecane-2-ol |
| Authors of publication | Loubidi, 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 | 5 |
| Pages of publication | o595 |
| a | 5.9617 ± 0.001 Å |
| b | 12.068 ± 0.002 Å |
| c | 9.5909 ± 0.0015 Å |
| α | 90° |
| β | 95.789 ± 0.008° |
| γ | 90° |
| Cell volume | 686.51 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239491.cif 2239491.hkl |
| 181313 | 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 2/23/94. |
2239491.cif 2239491.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. |
2239491.cif 2239491.hkl |
| 111748 | 2014-04-27 | cif/ hkl/ Adding structures of 2239491 via cif-deposit CGI script. |
2239491.cif 2239491.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.