Information card for entry 2240150

Structure parameters

• Chemical name: Ethyl (2<i>Z</i>)-2-cyano-3-[(3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)amino]prop-2-enoate
• Formula: C16 H16 N4 O2
• Calculated formula: C16 H16 N4 O2
• Title of publication: Crystal structure of ethyl (2<i>Z</i>)-2-cyano-3-[(3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)amino]prop-2-enoate
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1214 - o1215
• a: 9.0656 ± 0.0002 Å
• b: 10.4085 ± 0.0003 Å
• c: 16.5551 ± 0.0004 Å
• α: 86.993 ± 0.0011°
• β: 81.567 ± 0.001°
• γ: 73.39 ± 0.0011°
• Cell volume: 1480.67 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes