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Information card for entry 1543763
Preview
| Coordinates | 1543763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H29 Cl3 O3 |
|---|---|
| Calculated formula | C17 H29 Cl3 O3 |
| SMILES | C(=O)(OCC)/C=C/[C@@H](Cl)[C@H](O)[C@H](Cl)[C@@H](Cl)CCCCCCCC |
| Title of publication | Synthesis of Malhamensilipin A Exploiting Iterative Epoxidation/Chlorination: Experimental and Computational Analysis of Epoxide-Derived Chloronium Ions |
| Authors of publication | Saska, Jan; Lewis, William; Paton, Robert; Denton, Ross Matthew |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| a | 5.1865 ± 0.0003 Å |
| b | 9.3623 ± 0.0005 Å |
| c | 40.6608 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1974.39 ± 0.18 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184769 (current) | 2016-08-02 | cif/ Adding structures of 1543763, 1543764 via cif-deposit CGI script. |
1543763.cif |
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