Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501937
Preview
| Coordinates | 1501937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H28 O6 |
|---|---|
| Calculated formula | C24 H28 O6 |
| SMILES | O1[C@]23CCC[C@H]3[C@]34O[C@@H](O[C@@]3([C@@]1(C(=O)C2)C(=O)OCC)CCCC4)c1ccccc1.O1[C@@]23CCC[C@@H]3[C@@]34O[C@H](O[C@]3([C@]1(C(=O)C2)C(=O)OCC)CCCC4)c1ccccc1 |
| Title of publication | Expedient route to the tigliane-daphnane skeleton via oxonium ylide [1,2]-shift. |
| Authors of publication | Stewart, Craig; McDonald, Robert; West, F. G. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 720 - 723 |
| a | 12.2754 ± 0.0013 Å |
| b | 17.8152 ± 0.0018 Å |
| c | 9.485 ± 0.001 Å |
| α | 90° |
| β | 100.204 ± 0.0012° |
| γ | 90° |
| Cell volume | 2041.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
1501937.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. |
1501937.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501937.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501937.cif |
| 35277 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501936, 1501937, 1501938 via cif-deposit CGI script. |
1501937.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.