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Information card for entry 7160811
Preview
| Coordinates | 7160811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 O3 |
|---|---|
| Calculated formula | C21 H20 O3 |
| Title of publication | Synthesis of hexahydroisobenzofuran-1(3H)-ones via pyridine-boryl radical-catalyzed intramolecular cascade cyclization of alkene-tethered cyclobutyl ketones |
| Authors of publication | Yang, Xiao-Ye; Huang, Hua; Wu, Qiong; Tan, Yun-Xuan; Tian, Ping |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 10.4888 ± 0.0002 Å |
| b | 5.6756 ± 0.0001 Å |
| c | 28.1025 ± 0.0006 Å |
| α | 90° |
| β | 97.004 ± 0.001° |
| γ | 90° |
| Cell volume | 1660.46 ± 0.06 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302962 (current) | 2025-10-18 | cif/ Adding structures of 7160811, 7160812 via cif-deposit CGI script. |
7160811.cif |
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Users of the data should acknowledge the original authors of the
structural data.