Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507853
Preview
| Coordinates | 1507853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H27 I O4 |
|---|---|
| Calculated formula | C22 H27 I O4 |
| SMILES | [C@@]12([C@H]3CC[C@@H]([C@H]3C(=O)[C@@](C[C@@H]1OC(=O)c1ccc(cc1)I)(C(C)C)O2)C)C.[C@]12([C@@H]3CC[C@H]([C@@H]3C(=O)[C@](C[C@H]1OC(=O)c1ccc(cc1)I)(C(C)C)O2)C)C |
| Title of publication | A reductive-Heck approach to the hydroazulene ring system: a formal synthesis of the englerins. |
| Authors of publication | Gao, Peng; Cook, Silas P. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3340 - 3343 |
| a | 9.376 ± 0.006 Å |
| b | 10.638 ± 0.003 Å |
| c | 12.234 ± 0.003 Å |
| α | 115.738 ± 0.006° |
| β | 100.251 ± 0.008° |
| γ | 90.978 ± 0.008° |
| Cell volume | 1075.5 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for all reflections | 0.136 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507853.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507853.cif |
| 113472 | 2014-05-12 | cif/ Updating files of 1507853, 1507854, 1507855 Original log message: Adding full bibliography for 1507853--1507855.cif. |
1507853.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507853.cif |
| 62339 | 2012-07-07 | cif/ Adding structures of 1507853 via cif-deposit CGI script. |
1507853.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.