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Information card for entry 4121662
Preview
| Coordinates | 4121662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H26 N2 O9 |
|---|---|
| Calculated formula | C24 H26 N2 O9 |
| SMILES | O1[C@H]2[C@@]31C(=O)C[C@@H]2CC[C@@H](OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[C@@H]1[C@]3(O)CC[C@@H]2[C@H]1C2(C)C |
| Title of publication | Development of a Concise Synthesis of (+)-Ingenol. |
| Authors of publication | McKerrall, Steven J.; Jørgensen, Lars; Kuttruff, Christian A.; Ungeheuer, Felix; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 15 |
| Pages of publication | 5799 |
| a | 7.3627 ± 0.0003 Å |
| b | 16.7402 ± 0.0006 Å |
| c | 18.4583 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2275.04 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121662.cif |
| 179018 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121662.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 {}' |
4121662.cif |
| 110327 | 2014-04-18 | cif/ Updating files of 4121658, 4121659, 4121660, 4121661, 4121662, 4121663, 4121664 Original log message: Adding full bibliography for 4121658--4121664.cif. |
4121662.cif |
| 109213 | 2014-04-10 | cif/ Adding structures of 4121662 via cif-deposit CGI script. |
4121662.cif |
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Users of the data should acknowledge the original authors of the
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