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Information card for entry 7158550
Preview
| Coordinates | 7158550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H29 N O5 |
|---|---|
| Calculated formula | C22 H29 N O5 |
| SMILES | O1[C@]2([C@@H]3[C@@H](CC[C@@]1([C@H](OC(=O)c1ccc(N(=O)=O)cc1)CC2)C)C(C3)(C)C)C |
| Title of publication | Convergent Biomimetic Semisynthesis of Disesquiterpenoid Rumphellolide J |
| Authors of publication | Stakanovs, Georgijs; Belyakov, Sergey; Jirgensons, Aigars; Rasina, Dace |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2022 |
| a | 5.9706 ± 0.0008 Å |
| b | 8.0539 ± 0.0008 Å |
| c | 42.817 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2058.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.098 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1769 |
| Weighted residual factors for all reflections included in the refinement | 0.1965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273317 (current) | 2022-03-04 | cif/ Adding structures of 7158550, 7158551, 7158552 via cif-deposit CGI script. |
7158550.cif |
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Users of the data should acknowledge the original authors of the
structural data.