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Information card for entry 4104649
Preview
| Coordinates | 4104649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 O3 S |
|---|---|
| Calculated formula | C14 H18 O3 S |
| SMILES | S(=O)(=O)(C1=C[C@H](O)CCC[C@@H]1C)c1ccccc1.S(=O)(=O)(C1=C[C@@H](O)CCC[C@H]1C)c1ccccc1 |
| Title of publication | Reagent-Directed Allylic Quadraselection. Chemoselective Anti- and Syn-Lawton SN2' Methylation of Seven-Membered Epoxyvinylsulfones |
| Authors of publication | Wan Pyo Hong; Ahmad El-Awa; Philip L. Fuchs |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 9150 - 9151 |
| a | 8.0121 ± 0.0005 Å |
| b | 12.8257 ± 0.0019 Å |
| c | 12.9887 ± 0.0013 Å |
| α | 90° |
| β | 94.926 ± 0.007° |
| γ | 90° |
| Cell volume | 1329.8 ± 0.3 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MO-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288193 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9828. This change affected only the misspelt variants of the '_exptl_absorpt_process_details' data name. |
4104649.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4104649.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104649.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104649.cif |
| 29675 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104649 via cif-deposit CGI script. |
4104649.cif |
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Users of the data should acknowledge the original authors of the
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