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Information card for entry 1506788
Preview
| Coordinates | 1506788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H28 O3 |
|---|---|
| Calculated formula | C20 H28 O3 |
| SMILES | O=C1[C@@]23[C@H]4OC([C@H]3C[C@H]3[C@@H]([C@@H]2CC[C@H]1CC4)C(=O)CCC3)(C)C.O=C1[C@]23[C@@H]4OC([C@@H]3C[C@@H]3[C@H]([C@H]2CC[C@@H]1CC4)C(=O)CCC3)(C)C |
| 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 | 11.07 ± 0.005 Å |
| b | 18.754 ± 0.009 Å |
| c | 8.287 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1720.4 ± 1.4 Å3 |
| Cell temperature | 207 ± 2 K |
| Ambient diffraction temperature | 207 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
1506788.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. |
1506788.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1506788.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506788.cif |
| 50595 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506788 via cif-deposit CGI script. |
1506788.cif |
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Users of the data should acknowledge the original authors of the
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