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Information card for entry 4038547
Preview
| Coordinates | 4038547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H31 I O4 |
|---|---|
| Calculated formula | C21 H31 I O4 |
| SMILES | IC1=CC(CC[C@]1(O)[C@]12C(=O)[C@](CC[C@H]1C2)(C(=O)OC(C)(C)C)C)(C)C.IC1=CC(CC[C@@]1(O)[C@@]12C(=O)[C@@](CC[C@@H]1C2)(C(=O)OC(C)(C)C)C)(C)C |
| Title of publication | Development of a Convergent Enantioselective Synthetic Route to (-)-Myrocin G. |
| Authors of publication | Tomanik, Martin; Economou, Christos; Frischling, Madeline C.; Xue, Mengzhao; Marks, Victoria A.; Mercado, Brandon Q.; Herzon, Seth B. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 14 |
| Pages of publication | 8952 - 8989 |
| a | 17.2644 ± 0.0004 Å |
| b | 11.1326 ± 0.0003 Å |
| c | 23.6238 ± 0.0005 Å |
| α | 90° |
| β | 110.142 ± 0.002° |
| γ | 90° |
| Cell volume | 4262.76 ± 0.18 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038547.cif |
| 254780 | 2020-08-04 | cif/ Updating files of 4038544, 4038545, 4038546, 4038547, 4038548, 4038549 Original log message: Adding full bibliography for 4038544--4038549.cif. |
4038547.cif |
| 253697 | 2020-07-04 | cif/ Adding structures of 4038544, 4038545, 4038546, 4038547, 4038548, 4038549 via cif-deposit CGI script. |
4038547.cif |
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Users of the data should acknowledge the original authors of the
structural data.