Information card for entry 2021277

Structure parameters

• Chemical name: 4-[4-(4-Chlorobenzylidene)-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl]-1-methylpiperazin-1-ium 3-{5-[4-(diethylamino)benzylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propionate
• Formula: C32 H37 Cl N6 O4 S2
• Calculated formula: C32 H37 Cl N6 O4 S2
• SMILES: S=C1S/C(=C\c2ccc(N(CC)CC)cc2)C(=O)N1CCC(=O)[O-].Clc1ccc(/C=C2\N=C(NC2=O)N2CC[NH+](CC2)C)cc1
• Title of publication: Influence of 3-{5-[4-(diethylamino)benzylidene]rhodanine}propionic acid on the conformation of 5-(4-chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-3<i>H</i>-imidazol-4(5<i>H</i>)-one
• Authors of publication: Żesławska, Ewa; Nitek, Wojciech; Tejchman, Waldemar; Handzlik, Jadwiga
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 10.937 ± 0.005 Å
• b: 11.384 ± 0.005 Å
• c: 14.488 ± 0.005 Å
• α: 77.45 ± 0.005°
• β: 81.731 ± 0.005°
• γ: 68.704 ± 0.005°
• Cell volume: 1636.3 ± 1.2 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: 0.0797
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes