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Information card for entry 4026825
Preview
| Coordinates | 4026825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2S,3S)-methyl 1-benzyl-5-oxo-2-phenyl-3-((S)-p-tolylsulfinyl) pyrrolidine-3-carboxylate |
|---|---|
| Formula | C26 H25 N O4 S |
| Calculated formula | C26 H25 N O4 S |
| SMILES | N1([C@@H]([C@@](CC1=O)(S(=O)c1ccc(cc1)C)C(=O)OC)c1ccccc1)Cc1ccccc1.N1([C@H]([C@](CC1=O)(S(=O)c1ccc(cc1)C)C(=O)OC)c1ccccc1)Cc1ccccc1 |
| Title of publication | Carbon-Carbon Bond-Forming Reactions of α-Thioaryl Carbonyl Compounds for the Synthesis of Complex Heterocyclic Molecules |
| Authors of publication | James E. Biggs-Houck; Rebecca L. Davis; Jingqiang Wei; Brandon Q. Mercado; Marilyn M. Olmstead; Dean J. Tantillo; Jared T. Shaw |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 160 - 172 |
| a | 19.9932 ± 0.0019 Å |
| b | 19.5534 ± 0.0018 Å |
| c | 12.3256 ± 0.0012 Å |
| α | 90° |
| β | 112.147 ± 0.004° |
| γ | 90° |
| Cell volume | 4463 ± 0.7 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026825.cif |
| 178447 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68. |
4026825.cif |
| 80879 | 2013-04-11 | cif/ Adding structures of 4026825 via cif-deposit CGI script. |
4026825.cif |
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Users of the data should acknowledge the original authors of the
structural data.