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Information card for entry 4029198
Preview
| Coordinates | 4029198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N O4 S |
|---|---|
| Calculated formula | C20 H23 N O4 S |
| SMILES | S(=O)(=O)([C@@H]1[C@H](N(C(=O)C1)CCC)c1c(OC)cccc1)c1ccccc1.S(=O)(=O)([C@H]1[C@@H](N(C(=O)C1)CCC)c1c(OC)cccc1)c1ccccc1 |
| Title of publication | Diastereoselective Synthesis of γ- and δ-Lactams from Imines and Sulfone-Substituted Anhydrides. |
| Authors of publication | Sorto, Nohemy A.; Di Maso, Michael J.; Muñoz, Manuel A; Dougherty, Ryan J.; Fettinger, James C.; Shaw, Jared T. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 6 |
| Pages of publication | 2601 - 2610 |
| a | 9.252 ± 0.0006 Å |
| b | 19.5079 ± 0.0012 Å |
| c | 10.9612 ± 0.0007 Å |
| α | 90° |
| β | 112.651 ± 0.001° |
| γ | 90° |
| Cell volume | 1825.8 ± 0.2 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 | 0.0259 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
4029198.cif |
| 178470 | 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 4/02/91. |
4029198.cif |
| 107862 | 2014-03-22 | cif/ Adding structures of 4029198 via cif-deposit CGI script. |
4029198.cif |
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Users of the data should acknowledge the original authors of the
structural data.