Information card for entry 4033663

Structure parameters

• Formula: C26 H30 F3 N3 O5 S2
• Calculated formula: C26 H30 F3 N3 O5 S2
• SMILES: s1c2n3c(c([n+]2c(c1C)c1ccccc1)NC(C)(C)C)CC[C@@]1(OC)[C@@H]3CC(=O)C=C1.S(=O)(=O)([O-])C(F)(F)F.s1c2n3c(c([n+]2c(c1C)c1ccccc1)NC(C)(C)C)CC[C@]1(OC)[C@H]3CC(=O)C=C1.S(=O)(=O)([O-])C(F)(F)F
• 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: 23.7223 ± 0.0016 Å
• b: 11.0633 ± 0.0008 Å
• c: 10.7204 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2813.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No