Information card for entry 2238312

Structure parameters

• Chemical name: 4-Chlorobutyl 7-chloro-1-cyclopropyl-4-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-6-fluoro-1,4-dihydroquinoline-3-carboxylate
• Formula: C25 H26 Cl2 F N3 O4 S
• Calculated formula: C25 H26 Cl2 F N3 O4 S
• SMILES: ClCCCCOC(=O)c1cn(C2CC2)c2c(c1=C1C(=O)N(CC)C(=S)N(C1=O)CC)cc(c(c2)Cl)F
• Title of publication: 4-Chlorobutyl 7-chloro-1-cyclopropyl-4-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-6-fluoro-1,4-dihydroquinoline-3-carboxylate
• Authors of publication: Sweidan, Kamal; Haddad, Salim F.; AlDamen, Murad A.; Al-Sheikhb, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1191
• a: 24.3035 ± 0.0015 Å
• b: 13.831 ± 0.0008 Å
• c: 16.4507 ± 0.0016 Å
• α: 90°
• β: 107.345 ± 0.008°
• γ: 90°
• Cell volume: 5278.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes