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Information card for entry 4128293
Preview
| Coordinates | 4128293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H38 O7 |
|---|---|
| Calculated formula | C41 H38 O7 |
| SMILES | O1[C@@H](C[C@H](c2c1cc(OC(=O)C)cc2)c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1.O1[C@H](C[C@@H](c2c1cc(OC(=O)C)cc2)c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1 |
| Title of publication | Total Synthesis of Caesalpinnone A and Caesalpinflavan B: Evolution of a Concise Strategy. |
| Authors of publication | Timmerman, Jacob C.; Sims, Noah J.; Wood, John L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 25 |
| Pages of publication | 10082 - 10090 |
| a | 11.2663 ± 0.0005 Å |
| b | 12.5159 ± 0.0004 Å |
| c | 12.5665 ± 0.0006 Å |
| α | 96.867 ± 0.0012° |
| β | 105.428 ± 0.0011° |
| γ | 104.245 ± 0.0015° |
| Cell volume | 1622.81 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
4128293.cif |
| 221415 | 2019-11-03 | cif/ Adding structures of 4128293 via cif-deposit CGI script. |
4128293.cif |
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Users of the data should acknowledge the original authors of the
structural data.