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Information card for entry 4027169
Preview
| Coordinates | 4027169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H26 N2 O2 S |
|---|---|
| Calculated formula | C32 H26 N2 O2 S |
| SMILES | S=C1N(C(=C([C@H]([C@@H]1C(=O)c1ccccc1)c1ccc(cc1)C)C(=O)c1ccccc1)N)c1ccccc1.S=C1N(C(=C([C@@H]([C@H]1C(=O)c1ccccc1)c1ccc(cc1)C)C(=O)c1ccccc1)N)c1ccccc1 |
| Title of publication | Modulating the Reactivity of Functionalized N,S-Ketene Acetal in MCR: Selective Synthesis of Tetrahydropyridines and Thiochromeno[2,3-b]pyridines via DABCO-Catalyzed Tandem Annulation |
| Authors of publication | Li-Rong Wen; Yong-Jie Shi; Guang-Yuan Liu; Ming Li |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 4252 - 4260 |
| a | 13.427 ± 0.003 Å |
| b | 11.024 ± 0.0019 Å |
| c | 18.258 ± 0.003 Å |
| α | 90° |
| β | 108.236 ± 0.003° |
| γ | 90° |
| Cell volume | 2566.8 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0625 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| 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. |
4027169.cif |
| 178450 | 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 4/02/71. |
4027169.cif |
| 81237 | 2013-04-14 | cif/ Adding structures of 4027169 via cif-deposit CGI script. |
4027169.cif |
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Users of the data should acknowledge the original authors of the
structural data.