Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018959
Preview
| Coordinates | 2018959.cif |
|---|---|
| Structure factors | 2018959.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>S</i>,3<i>S</i>)-2,6-Dimethylheptane-1,3-diol |
|---|---|
| Formula | C9 H20 O2 |
| Calculated formula | C9 H20 O2 |
| SMILES | OC[C@@H]([C@H](CCC(C)C)O)C |
| Title of publication | (2<i>S</i>,3<i>S</i>)-2,6-Dimethylheptane-1,3-diol, the oxygenated side chain of 22(<i>S</i>)-hydroxycholestrol, and its synthetic precursor (<i>R</i>)-4-benzyl-3-[(2<i>R</i>,3<i>S</i>)-3-hydroxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one |
| Authors of publication | Høgmoen Åstrand, Ove Alexander; Iqbal, Zeshan; Sandberg, Marcel; Kase, Eili T.; Görbitz, Carl Henrik; Rongved, Pål |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 647 - 650 |
| a | 5.964 ± 0.002 Å |
| b | 9.777 ± 0.004 Å |
| c | 17.469 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1018.6 ± 0.6 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.031 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018959.cif 2018959.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018959.cif 2018959.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018959.cif 2018959.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018959.cif 2018959.hkl |
| 86528 | 2013-07-11 | cif/ Adding structures of 2018959, 2018960 via cif-deposit CGI script. |
2018959.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.