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Information card for entry 1543764
Preview
| Coordinates | 1543764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H28 Cl2 O4 |
|---|---|
| Calculated formula | C15 H28 Cl2 O4 |
| SMILES | Cl[C@@H]([C@H]([C@@H](C(=O)OCC)O)O)[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 | 5.554 ± 0.0006 Å |
| b | 8.7336 ± 0.001 Å |
| c | 36.98 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1793.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1504 |
| Residual factor for significantly intense reflections | 0.1349 |
| Weighted residual factors for significantly intense reflections | 0.3369 |
| Weighted residual factors for all reflections included in the refinement | 0.3452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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 |
|---|---|---|---|
| 184769 (current) | 2016-08-02 | cif/ Adding structures of 1543763, 1543764 via cif-deposit CGI script. |
1543764.cif |
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Users of the data should acknowledge the original authors of the
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