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Information card for entry 1503211
Preview
| Coordinates | 1503211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H32 O5 |
|---|---|
| Calculated formula | C26 H32 O5 |
| SMILES | O=C1O[C@]23[C@H](OC)[C@@H]1C=CC(=O)C(=CCCC=CC(=C[C@@]3(C=C([C@@H](C2)C)C)C)C)CO.O=C1O[C@@]23[C@@H](OC)[C@H]1C=CC(=O)C(=CCCC=CC(=C[C@]3(C=C([C@H](C2)C)C)C)C)CO |
| Title of publication | Convergent route to the spirohexenolide macrocycle. |
| Authors of publication | Jones, Brian D.; La Clair, James J.; Moore, Curtis E.; Rheingold, Arnold L.; Burkart, Michael D. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 20 |
| Pages of publication | 4516 - 4519 |
| a | 20.834 ± 0.005 Å |
| b | 12.224 ± 0.003 Å |
| c | 8.784 ± 0.002 Å |
| α | 90° |
| β | 93.811 ± 0.004° |
| γ | 90° |
| Cell volume | 2232.1 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1306 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1503211.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 {}' |
1503211.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503211.cif |
| 37096 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503211 via cif-deposit CGI script. |
1503211.cif |
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Users of the data should acknowledge the original authors of the
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