Information card for entry 4033664

Structure parameters

• 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 ų
• 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