Information card for entry 2311970

Structure parameters

• Chemical name: 4-[(<i>Z</i>)-4-(4-Chlorobenzylidene)-5-oxo-3,4-dihydro-1<i>H</i>-imidazol-2-yl]-1-(2-hydroxyethyl)piperazin-1-ium 2-(4-nitrophenyl)acetate
• Formula: C24 H26 Cl N5 O6
• Calculated formula: C24 H26 Cl N5 O6
• Title of publication: Conformational study of (Z)-5-(4-chlorobenzylidene)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-imidazol-4(5H)-one in different environments: insight into the structural properties of bacterial efflux pump inhibitors.
• Authors of publication: Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1151 - 1157
• a: 7.8667 ± 0.0004 Å
• b: 11.9015 ± 0.0007 Å
• c: 14.4406 ± 0.0009 Å
• α: 66.859 ± 0.006°
• β: 85.085 ± 0.004°
• γ: 81.332 ± 0.005°
• Cell volume: 1228.51 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No