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Information card for entry 4130575
Preview
| Coordinates | 4130575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H23 Br O3 |
|---|---|
| Calculated formula | C16 H23 Br O3 |
| SMILES | Br[C@@]12[C@](O[C@H](OC)C2)([C@]2(C(=O)CC[C@]1(C)[C@@H]2C=C)C)C |
| Title of publication | 11-Step Total Synthesis of Pallambins C and D. |
| Authors of publication | Martinez, Luisruben P.; Umemiya, Shigenobu; Wengryniuk, Sarah E.; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 24 |
| Pages of publication | 7536 - 7539 |
| a | 7.9663 ± 0.0005 Å |
| b | 12.2238 ± 0.0006 Å |
| c | 16.0261 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1560.6 ± 0.16 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130575.cif |
| 240975 | 2019-11-25 | cif/ Adding structures of 4130575 via cif-deposit CGI script. |
4130575.cif |
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Users of the data should acknowledge the original authors of the
structural data.