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Information card for entry 4121683
Preview
| Coordinates | 4121683.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | leung758s |
|---|---|
| Formula | C21 H23 N O4 S |
| Calculated formula | C21 H23 N O4 S |
| SMILES | C1[C@H]2C[C@]2([C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC.C1[C@@H]2C[C@@]2([C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC |
| Title of publication | Copper-Mediated Oxidative Transformation of N-Allyl Enamine Carboxylates toward Synthesis of Azaheterocycles. |
| Authors of publication | Toh, Kah Kah; Biswas, Anup; Wang, Yi-Feng; Tan, Yun Yun; Chiba, Shunsuke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 16 |
| Pages of publication | 6011 - 6020 |
| a | 9.0086 ± 0.0012 Å |
| b | 8 ± 0.0009 Å |
| c | 26.351 ± 0.004 Å |
| α | 90° |
| β | 92.078 ± 0.004° |
| γ | 90° |
| Cell volume | 1897.8 ± 0.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121683.cif |
| 179018 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121683.cif |
| 112736 | 2014-05-04 | cif/ Updating files of 4121683 Original log message: Adding full bibliography for 4121683.cif. |
4121683.cif |
| 109512 | 2014-04-16 | cif/ Adding structures of 4121683 via cif-deposit CGI script. |
4121683.cif |
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