Information card for entry 2216984

Structure parameters

• Chemical name: 3-Amino-1-phenyl-4-(propan-2-ylidene)pyrazol-5(4H)-one
• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: O=C1N(N=C(N)C1=C(C)C)c1ccccc1
• Title of publication: 3-Amino-1-phenyl-4-(propan-2-ylidene)pyrazol-5(4<i>H</i>)-one
• Authors of publication: Ren-Gao Zhao; Jie Lu; Ji-Kun Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o84 - o84
• a: 22.557 ± 0.008 Å
• b: 26.291 ± 0.009 Å
• c: 7.528 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4464 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes