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Information card for entry 4033430
Preview
| Coordinates | 4033430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N O4 S2 |
|---|---|
| Calculated formula | C20 H23 N O4 S2 |
| SMILES | S(=O)(=O)(N1[C@H](SCC1)[C@@H](C(=O)OCC)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H](SCC1)[C@H](C(=O)OCC)c1ccccc1)c1ccc(C)cc1 |
| Title of publication | Diversity-Oriented Approach to N-Heterocyclic Compounds from α-Phenyl-β-enamino Ester via a Mitsunobu-Michael Reaction Sequence. |
| Authors of publication | Khan, Hina P. A.; Chakraborty, Tushar Kanti |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 4 |
| Pages of publication | 2027 - 2039 |
| a | 16.1887 ± 0.0015 Å |
| b | 6.0567 ± 0.0006 Å |
| c | 21.921 ± 0.002 Å |
| α | 90° |
| β | 111.15 ± 0.003° |
| γ | 90° |
| Cell volume | 2004.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0918 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033430.cif |
| 227528 | 2019-11-12 | cif/ Updating files of 4033429, 4033430, 4033431, 4033432, 4033433 Original log message: Adding full bibliography for 4033429--4033433.cif. |
4033430.cif |
| 205662 | 2018-01-26 | cif/ Adding structures of 4033430 via cif-deposit CGI script. |
4033430.cif |
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Users of the data should acknowledge the original authors of the
structural data.