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Information card for entry 4121661
Preview
| Coordinates | 4121661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H46 N2 O9 Si |
|---|---|
| Calculated formula | C33 H46 N2 O9 Si |
| SMILES | [Si](O[C@H]1[C@@H]2[C@@]3([C@](O)([C@H](OC(=O)c4cc(N(=O)=O)cc(N(=O)=O)c4)[C@H]1C)CC(=C3)C)C(=O)[C@@H](C[C@H]1C(C)([C@@H]21)C)C)(C(C)(C)C)(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 | 19.623 ± 0.003 Å |
| b | 19.38 ± 0.002 Å |
| c | 28.572 ± 0.004 Å |
| α | 90° |
| β | 91.685 ± 0.004° |
| γ | 90° |
| Cell volume | 10861 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1112 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.1852 |
| Weighted residual factors for all reflections included in the refinement | 0.201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4121661.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. |
4121661.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. |
4121661.cif |
| 109212 | 2014-04-10 | cif/ Adding structures of 4121661 via cif-deposit CGI script. |
4121661.cif |
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Users of the data should acknowledge the original authors of the
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