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Information card for entry 1506787
Preview
| Coordinates | 1506787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H36 O6 |
|---|---|
| Calculated formula | C31 H36 O6 |
| SMILES | C([C@@H]1CC[C@@H]2[C@@]3(CCC[C@H]1C3=O)[C@H](C(O2)(C)C)CCOC(=O)c1ccccc1)OC(=O)c1ccccc1.C([C@H]1CC[C@H]2[C@]3(CCC[C@@H]1C3=O)[C@@H](C(O2)(C)C)CCOC(=O)c1ccccc1)OC(=O)c1ccccc1 |
| Title of publication | Synthesis of highly functionalized bicyclo[m.n.1]alkanones via a cationic reaction cascade. |
| Authors of publication | Lavigne, Roch M. A.; Riou, Maxime; Girardin, Mélina; Morency, Louis; Barriault, Louis |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 26 |
| Pages of publication | 5921 - 5923 |
| a | 6.444 ± 0.003 Å |
| b | 11.881 ± 0.005 Å |
| c | 17.404 ± 0.007 Å |
| α | 104.598 ± 0.008° |
| β | 90.33 ± 0.009° |
| γ | 93.691 ± 0.009° |
| Cell volume | 1286.4 ± 1 Å3 |
| Cell temperature | 207 ± 2 K |
| Ambient diffraction temperature | 207 ± 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 | 0.1335 |
| Residual factor for significantly intense reflections | 0.1068 |
| Weighted residual factors for significantly intense reflections | 0.2915 |
| Weighted residual factors for all reflections included in the refinement | 0.3058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| 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. |
1506787.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. |
1506787.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506787.cif |
| 50594 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506787 via cif-deposit CGI script. |
1506787.cif |
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