Information card for entry 7063291

Structure parameters

• Chemical name: (<i>E</i>)-1-phenyl-4-((pyridin-2-ylamino)methylene)pyrazolidine-3,5-dione
• Formula: C15 H12 N4 O2
• Calculated formula: C15 H12 N4 O2
• Title of publication: Synthesis, investigation of the crystal structure, DFT calculations, and in silico medicinal potential of hydrazono- and aminomethylene substituted pyrazolidine-3,5-diones as potential anticancer scaffolds
• Authors of publication: El Bakri, Youness; Siddique, Sabir Ali; Mohamed, Shaaban K.; Sarfraz, Muhammad; Abuelizz, Hatem A.; Al-Salahi, Rashad; Mague, Joel T.; Ahmed, Eman A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 28
• Pages of publication: 12591 - 12608
• a: 6.1973 ± 0.0008 Å
• b: 10.2465 ± 0.0013 Å
• c: 20.461 ± 0.003 Å
• α: 102.548 ± 0.004°
• β: 94.531 ± 0.004°
• γ: 95.302 ± 0.004°
• Cell volume: 1256.2 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No