Information card for entry 2234245

Structure parameters

• Chemical name: 4-[3,4-Dimethyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-4-yl]- 3,4-dimethyl-1-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Formula: C24 H26 N4 O2
• Calculated formula: C24 H26 N4 O2
• SMILES: Cc1ccc(cc1)N1N=C([C@@](C1=O)(C)[C@]1(C)C(=NN(C1=O)c1ccc(cc1)C)C)C.Cc1ccc(cc1)N1N=C([C@](C1=O)(C)[C@@]1(C)C(=NN(C1=O)c1ccc(cc1)C)C)C
• Title of publication: 4-[3,4-Dimethyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-4-yl]-3,4-dimethyl-1-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Authors of publication: Wardell, Solange M. S. V.; Howie, Alan H.; Tiekink, Edward R. T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o992 - o993
• a: 23.0007 ± 0.0008 Å
• b: 6.6712 ± 0.0002 Å
• c: 13.5967 ± 0.0005 Å
• α: 90°
• β: 92.566 ± 0.002°
• γ: 90°
• Cell volume: 2084.22 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes