Information card for entry 2023019

Structure parameters

• Chemical name: Ethyl 2-cyano-3-(3-hydroxy-5-methyl-1<i>H</i>-pyrazol-4-yl)-3-phenylpropanoate
• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• Title of publication: Crystal structure, Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hy-droxy-5-methyl-1<i>H</i>-pyrazol-4-yl)-3-phen-yl-propano-ate.
• Authors of publication: Ait Elmachkouri, Younesse; Irrou, Ezaddine; El Monfalouti, Hanae; Mazzah, Ahmed; Hökelek, Tuncer; Mague, Joel T.; Taha, Mohamed Labd; Sebbar, Nada Kheira
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 240 - 246
• a: 9.1397 ± 0.0002 Å
• b: 9.4879 ± 0.0002 Å
• c: 10.0063 ± 0.0002 Å
• α: 79.554 ± 0.001°
• β: 63.787 ± 0.001°
• γ: 83.054 ± 0.001°
• Cell volume: 764.75 ± 0.03 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: 0.0703
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes