Information card for entry 7248761

Structure parameters

• Chemical name: (1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl 7-(4-benzoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Formula: C33 H28 Cl F N6 O4
• Calculated formula: C33 H28 Cl F N6 O4
• SMILES: Clc1cc(n2nnc(c2)COC(=O)C2C(=O)c3c(N(C=2)C2CC2)cc(N2CCN(C(=O)c4ccccc4)CC2)c(F)c3)ccc1
• Title of publication: Synthesis of ciprofloxacin-linked 1,2,3-triazole conjugates as potent antibacterial agents using click chemistry: exploring their function as DNA gyrase inhibitors via in silico- and in vitro-based studies
• Authors of publication: Patel, Upendra Kumar; Tiwari, Punit; Tilak, Ragini; Joshi, Gaurav; Kumar, Roshan; Agarwal, Alka
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 17051 - 17070
• a: 11.7334 ± 0.0002 Å
• b: 12.3293 ± 0.0002 Å
• c: 22.1027 ± 0.0004 Å
• α: 97.262 ± 0.001°
• β: 98.652 ± 0.002°
• γ: 102.266 ± 0.001°
• Cell volume: 3047.14 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No