Information card for entry 2203853

Structure parameters

• Chemical name: 5-Methyl-2-phenyl-4-[(Z)-(benzylaminophenylmethylene]-2H-pyrazol-3-one
• Formula: C24 H21 N3 O
• Calculated formula: C24 H21 N3 O
• SMILES: O=C1N(N=C(C1=C(NCc1ccccc1)c1ccccc1)C)c1ccccc1
• Title of publication: 4-[(<i>Z</i>)-(Benzylamino)phenylmethylene]-5-methyl-2-phenyl-2<i>H</i>-pyrazol-3-one
• Authors of publication: Jiang, Ji-Jun; Lü, Xing-Qiang; Bao, Feng; Kang, Bei-Sheng; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1149 - o1150
• a: 8.912 ± 0.001 Å
• b: 20.769 ± 0.003 Å
• c: 10.608 ± 0.001 Å
• α: 90°
• β: 79.605 ± 0.002°
• γ: 90°
• Cell volume: 1931.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes