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Information card for entry 4113670
Preview
| Coordinates | 4113670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H9 I O2 S |
|---|---|
| Calculated formula | C36 H36 I4 O8 S4 |
| Title of publication | Highly Regio- and Stereoselective Halohydroxylation Reaction of 1,2-Allenyl Phenyl Sulfoxides. Reaction Scope, Mechanism, and the Corresponding Pd- or Ni-Catalyzed Selective Coupling Reactions |
| Authors of publication | Shengming Ma; Hongjun Ren; Qi Wei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 4817 - 4830 |
| a | 9.102 ± 0.001 Å |
| b | 15.105 ± 0.002 Å |
| c | 8.811 ± 0.002 Å |
| α | 99.21 ± 0.01° |
| β | 118.63 ± 0.01° |
| γ | 83.36 ± 0.01° |
| Cell volume | 1048.5 ± 0.3 Å3 |
| Cell temperature | 20 K |
| Ambient diffraction temperature | 20 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 significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Goodness-of-fit parameter for significantly intense reflections | 2.16 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKalpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113670.cif |
| 178907 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36. |
4113670.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113670.cif |
| 66936 | 2012-09-17 | cif/ Adding structures of 4113670 via cif-deposit CGI script. |
4113670.cif |
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Users of the data should acknowledge the original authors of the
structural data.