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Information card for entry 4107682
Preview
| Coordinates | 4107682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 O2 S |
|---|---|
| Calculated formula | C16 H16 O2 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)[C@@H]1C[C@H]1c1ccccc1 |
| Title of publication | Cobalt-Catalyzed Asymmetric Cyclopropanation with Diazosulfones: Rigidification and Polarization of Ligand Chiral Environment via Hydrogen Bonding and Cyclization |
| Authors of publication | Shifa Zhu; Joshua V. Ruppel; Hongjian Lu; Lukasz Wojtas; X. Peter Zhang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 5042 - 5043 |
| a | 7.6379 ± 0.0017 Å |
| b | 11.269 ± 0.003 Å |
| c | 15.319 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1318.5 ± 0.5 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107682.cif |
| 178822 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/76. |
4107682.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107682.cif |
| 55831 | 2012-05-07 | cif/ Adding structures of 4107682 via cif-deposit CGI script. |
4107682.cif |
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Users of the data should acknowledge the original authors of the
structural data.