Information card for entry 2023485

Structure parameters

• Chemical name: (<i>E</i>)-4-Amino-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)imino]methyl}-1-methyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Formula: C22 H22 N6 O2
• Calculated formula: C22 H22 N6 O2
• Title of publication: Structure of (<i>E</i>)-4-amino-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1<i>H</i>-pyrazol-4-yl)imino]-meth-yl}-1-methyl-2-phenyl-2,3-di-hydro-1<i>H</i>-pyrazol-3-one: aerial oxidation of 4-amino-anti-pyrine in di-methyl-formamide.
• Authors of publication: Kumaravel, R.; Stoeckli-Evans, Helen; Subashini, A.; Shankar, M. G.; Kučeráková, Monika; Dušek, Michal; Crochet, Aurélien; Ramamurthi, K.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 438 - 443
• a: 20.2393 ± 0.0011 Å
• b: 10.6519 ± 0.0008 Å
• c: 19.4225 ± 0.0011 Å
• α: 90°
• β: 106.614 ± 0.005°
• γ: 90°
• Cell volume: 4012.4 ± 0.4 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No