Information card for entry 1543417

Structure parameters

• Chemical name: (4<i>E</i>)-1-Phenyl-4-{[(pyridin-2-yl)amino]methylidene}pyrazolidine-3,5-dione
• Formula: C15 H12 N4 O2
• Calculated formula: C15 H12 N4 O2
• SMILES: O=C1N(NC(=O)/C1=C\Nc1ncccc1)c1ccccc1
• Title of publication: (4<i>E</i>)-1-Phenyl-4-{[(pyridin-2-yl)amino]methylidene}pyrazolidine-3,5-dione
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Khodairy, Ahmed; Albayati, Mustafa R.; Ahmed, Eman A.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160909
• a: 6.2175 ± 0.0002 Å
• b: 10.2646 ± 0.0004 Å
• c: 20.7094 ± 0.0008 Å
• α: 102.511 ± 0.002°
• β: 94.343 ± 0.002°
• γ: 95.263 ± 0.002°
• Cell volume: 1278.63 ± 0.08 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes