Information card for entry 2021276

Structure parameters

• Chemical name: (<i>Z</i>)-4-(4-Chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1<i>H</i>-imidazol-5(4<i>H</i>)-one
• Formula: C15 H17 Cl N4 O
• Calculated formula: C15 H17 Cl N4 O
• SMILES: Clc1ccc(cc1)/C=C/1N=C(NC1=O)N1CCN(CC1)C
• 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: 9.101 ± 0.0006 Å
• b: 13.177 ± 0.0007 Å
• c: 13.328 ± 0.0007 Å
• α: 70.334 ± 0.004°
• β: 89.469 ± 0.003°
• γ: 86.582 ± 0.004°
• Cell volume: 1502.34 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for significantly intense reflections: 6.606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes