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Information card for entry 4033664
Preview
| Coordinates | 4033664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H32 F3 N3 O5 S2 |
|---|---|
| Calculated formula | C32 H32 F3 N3 O5 S2 |
| SMILES | s1c2n(c(NC(C)(C)C)c3[n+]2[C@]24[C@@](OC3)(CCC4)C=CC(=O)C2)c(c2ccccc2)c1c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-].s1c2n(c(NC(C)(C)C)c3[n+]2[C@@]24[C@](OC3)(CCC4)C=CC(=O)C2)c(c2ccccc2)c1c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-] |
| Title of publication | Sequencing [4+1]-Cycloaddition and Aza-Michael Addition Reactions: A Diastereoselective Cascade for the Rapid Access of Pyrido[2',1':2,3]/Thiazolo[2',3':2,3]imidazo[1,5-a]quinolone Scaffolds as Potential Antibacterial and Anticancer Motifs. |
| Authors of publication | Srinivasulu, Vunnam; Khanfar, Monther A. A.; Omar, Hany A.; ElAwady, Raafat; Sieburth, Scott McN; Sebastian, Anusha; Zaher, Dana M.; Al Marzooq, Farah; Hersi, Fatema; Al-Tel, Taleb H |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 11.1269 ± 0.0005 Å |
| b | 26.0079 ± 0.001 Å |
| c | 11.7877 ± 0.0007 Å |
| α | 90° |
| β | 111.234 ± 0.006° |
| γ | 90° |
| Cell volume | 3179.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| 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. |
4033664.cif |
| 220607 | 2019-11-01 | cif/ Adding structures of 4033664 via cif-deposit CGI script. |
4033664.cif |
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