Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7006121
Preview
| Coordinates | 7006121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Chisholm 1498 |
|---|---|
| Formula | C18 H24 O12 |
| Calculated formula | C18 H24 O12 |
| SMILES | O=C1O[C@@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H]1C.O=C1O[C@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H]1C |
| Title of publication | 18-membered cyclic esters derived from glycolide and lactide: preparations, structures and coordination to sodium ions. |
| Authors of publication | Chisholm, Malcolm H.; Gallucci, Judith C.; Yin, Hongfeng |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 42 |
| Pages of publication | 4811 - 4821 |
| a | 8.4322 ± 0.001 Å |
| b | 16.513 ± 0.002 Å |
| c | 14.964 ± 0.002 Å |
| α | 90° |
| β | 93.048 ± 0.005° |
| γ | 90° |
| Cell volume | 2080.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7006121.cif |
| 179765 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/61. |
7006121.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006121.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006121.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7006121.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.