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Information card for entry 4135255
Preview
| Coordinates | 4135255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 O S |
|---|---|
| Calculated formula | C11 H12 O S |
| SMILES | S(=O)(c1ccc(cc1)C)C12CC1C2 |
| Title of publication | Difunctionalization of C-C σ-Bonds Enabled by the Reaction of Bicyclo[1.1.0]butyl Boronate Complexes with Electrophiles: Reaction Development, Scope, and Stereochemical Origins. |
| Authors of publication | Bennett, Steven H.; Fawcett, Alexander; Denton, Elliott H.; Biberger, Tobias; Fasano, Valerio; Winter, Nils; Aggarwal, Varinder K. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 39 |
| Pages of publication | 16766 - 16775 |
| a | 6.2461 ± 0.0002 Å |
| b | 6.9103 ± 0.0002 Å |
| c | 22.7041 ± 0.0006 Å |
| α | 90° |
| β | 94.1036 ± 0.0016° |
| γ | 90° |
| Cell volume | 977.45 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0341 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135255.cif |
| 257117 | 2020-10-04 | cif/ Updating files of 4135252, 4135253, 4135254, 4135255, 4135256, 4135257 Original log message: Adding full bibliography for 4135252--4135257.cif. |
4135255.cif |
| 256537 | 2020-09-19 | cif/ Adding structures of 4135255 via cif-deposit CGI script. |
4135255.cif |
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Users of the data should acknowledge the original authors of the
structural data.