Information card for entry 2311969

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 pyridine-2-carboxylate
• Formula: C22 H24 Cl N5 O4
• Calculated formula: C22 H24 Cl N5 O4
• SMILES: c1cc(ccc1/C=C/1N=C(NC1=O)N1CC[NH+](CC1)CCO)Cl.c1cccnc1C(=O)[O-]
• 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: 22.622 ± 0.0004 Å
• b: 7.1937 ± 0.0002 Å
• c: 13.5315 ± 0.0007 Å
• α: 90°
• β: 103.499 ± 0.002°
• γ: 90°
• Cell volume: 2141.23 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No