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Information card for entry 7158824
Preview
| Coordinates | 7158824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C91.537 H92 N4 O16 S8 |
|---|---|
| Calculated formula | C91.537 H92 N4 O16 S8 |
| Title of publication | Magnesium catalyzed [3 + 3] heteroannulation of α-enolic dithioesters with MBH acetate: access to functionalized 3,4-dihydro-2H-thiopyrans |
| Authors of publication | Soni, Sonam; Shukla, Gaurav; Singh, Maya Shankar |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2022 |
| a | 14.9969 ± 0.0002 Å |
| b | 15.45226 ± 0.00017 Å |
| c | 19.0015 ± 0.0002 Å |
| α | 88.0358 ± 0.0009° |
| β | 84.5699 ± 0.001° |
| γ | 88.8661 ± 0.001° |
| Cell volume | 4380.39 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0783 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1748 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0169 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277235 (current) | 2022-08-13 | cif/ Adding structures of 7158823, 7158824 via cif-deposit CGI script. |
7158824.cif |
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Users of the data should acknowledge the original authors of the
structural data.