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Information card for entry 1501936
Preview
| Coordinates | 1501936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H26 O4 |
|---|---|
| Calculated formula | C21 H26 O4 |
| SMILES | O1[C@]23CCC[C@H]3[C@]34O[C@@H](O[C@@]3([C@@H]1[C@H](O)C2)CCCC4)c1ccccc1.O1[C@@]23CCC[C@@H]3[C@@]34O[C@H](O[C@]3([C@H]1[C@@H](O)C2)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 | 8.2302 ± 0.0003 Å |
| b | 8.2837 ± 0.0003 Å |
| c | 13.1837 ± 0.0004 Å |
| α | 79.9846 ± 0.0004° |
| β | 82.2194 ± 0.0004° |
| γ | 77.7988 ± 0.0004° |
| Cell volume | 860.57 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
1501936.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. |
1501936.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501936.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501936.cif |
| 35277 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501936, 1501937, 1501938 via cif-deposit CGI script. |
1501936.cif |
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Users of the data should acknowledge the original authors of the
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