Information card for entry 2236234

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-[phenyl(pyridin-2-ylamino)methyl]-1<i>H</i>- pyrazol-3(2<i>H</i>)-one
• Formula: C23 H22 N4 O
• Calculated formula: C23 H22 N4 O
• SMILES: O=C1N(c2ccccc2)N(C(=C1[C@H](c1ccccc1)Nc1ccccn1)C)C
• Title of publication: 1,5-Dimethyl-2-phenyl-4-[phenyl(pyridin-2-ylamino)methyl]-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Krishnakumar, K.; Franklin, S.; Prabhu, G. Venkatesa; Balasubramanian, T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3193
• a: 5.701 ± 0.005 Å
• b: 12.485 ± 0.005 Å
• c: 26.736 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1903 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes