Information card for entry 2214712

Structure parameters

• Chemical name: 4-[(Z)-(<i>n</i>-Butylamino)(2-furyl)methylene]-3-methyl-1-phenyl- 1H-pyrazol-5(4H)-one
• Formula: C19 H21 N3 O2
• Calculated formula: C19 H21 N3 O2
• SMILES: CCCCN/C(=C1/C(=NN(C1=O)c1ccccc1)C)c1ccco1
• Title of publication: 4-[(<i>Z</i>)-(<i>n</i>-Butylamino)(2-furyl)methylene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Heng-Qiang Zhang; Jin-Zhou Li; Yong Zhang; Dan Zhang; Zhan-Hua Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3536 - o3536
• a: 15.191 ± 0.0006 Å
• b: 14.5509 ± 0.0006 Å
• c: 15.4249 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes