Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517087
Preview
| Coordinates | 1517087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1 |
|---|---|
| Chemical name | 1,10 dimethyl bicyclo[8.8.8]hexacosane |
| Formula | C28 H54 |
| Calculated formula | C28 H54 |
| SMILES | CC12CCCCCCCCC(CCCCCCCC1)(CCCCCCCC2)C |
| Title of publication | Synthesis of 1,10-dimethylbicyclo[8.8.8]hexacosane and 1,10-dihydroxybicyclo[8.8.8]hexacosane. |
| Authors of publication | Jones, Ian W.; Monguchi, Yasunari; Dawson, Alice; Carducci, Michael D.; Mash, Eugene A. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 14 |
| Pages of publication | 2841 - 2843 |
| a | 10.639 ± 0.003 Å |
| b | 27.103 ± 0.008 Å |
| c | 10.096 ± 0.003 Å |
| α | 90° |
| β | 116.417 ± 0.005° |
| γ | 90° |
| Cell volume | 2607.2 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1754 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1856 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517087.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517087.cif |
| 120060 | 2014-07-11 | cif/ Adding structures of 1517087 via cif-deposit CGI script. |
1517087.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.