Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4021464
Preview
| Coordinates | 4021464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H30 O5 |
|---|---|
| Calculated formula | C20 H30 O5 |
| SMILES | [C@@H]12[C@H](CC[C@@]([C@@H]1[C@H]1CC(=O)CCCC(=O)[C@@H]2O1)(C)OC(=O)C)C(C)C |
| Title of publication | A General Route toward the Synthesis of the Cladiellin Skeleton Utilizing a SmI~2~-Mediated Cyclization |
| Authors of publication | Gary A. Molander; Barbara Czakó; David J. St. Jean, Jr. |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 1172 - 1180 |
| a | 7.0506 ± 0.0012 Å |
| b | 11.0911 ± 0.0019 Å |
| c | 25.228 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1972.8 ± 0.6 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.791 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4021464.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4021464.cif |
| 178392 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/14. |
4021464.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021464.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021464.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021464.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021464.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021464.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.