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Information card for entry 1503716
Preview
| Coordinates | 1503716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H17 N O7 |
|---|---|
| Calculated formula | C15 H17 N O7 |
| SMILES | N(=O)(=O)c1ccc(C(=O)OC[C@@]2(OO[C@]3(O[C@@H]2CC3)C)C)cc1.N(=O)(=O)c1ccc(C(=O)OC[C@]2(OO[C@@]3(O[C@H]2CC3)C)C)cc1 |
| Title of publication | Preparation of bicyclic 1,2,4-trioxanes from gamma,delta-unsaturated ketones. |
| Authors of publication | Ramirez, Armando P.; Thomas, Andrew M.; Woerpel, K. A. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 507 - 510 |
| a | 7.0878 ± 0.0004 Å |
| b | 21.6199 ± 0.0013 Å |
| c | 9.7231 ± 0.0006 Å |
| α | 90° |
| β | 102.172 ± 0.001° |
| γ | 90° |
| Cell volume | 1456.45 ± 0.15 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1503716.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. |
1503716.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 {}' |
1503716.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503716.cif |
| 39015 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503716 via cif-deposit CGI script. |
1503716.cif |
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Users of the data should acknowledge the original authors of the
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