Information card for entry 4033665

Structure parameters

• Formula: C33 H34 F3 N3 O5 S2
• Calculated formula: C33 H34 F3 N3 O5 S2
• SMILES: s1c2n(c(NC(C)(C)C)c3[n+]2[C@@H]2[C@@]4(OC3)CCCCC4=CC(=O)C2)c(c2ccccc2)c1c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.s1c2n(c(NC(C)(C)C)c3[n+]2[C@H]2[C@]4(OC3)CCCCC4=CC(=O)C2)c(c2ccccc2)c1c1ccccc1.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: 10.8034 ± 0.0004 Å
• b: 27.8325 ± 0.0012 Å
• c: 11.2453 ± 0.0006 Å
• α: 90°
• β: 107.321 ± 0.005°
• γ: 90°
• Cell volume: 3228 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1134
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No