Information card for entry 7231213

Structure parameters

• Common name: 1,3-Ph-pyrazole
• Chemical name: 'ethyl-5-(phenyl)-1-(t-butyl)-1H-pyrazole-3-carboxylate'
• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• Title of publication: Insights on conformation in the solid state: a case study – s-cis and/or s-trans crystallization of 5(3)-aryl-3(5)-carboxyethyl-1-tert-butylpyrazoles
• Authors of publication: Zimmer, Geórgia C.; Pagliari, Anderson B.; Bender, Caroline R.; Salbego, Paulo R. S.; Orlando, Tainára; Hörner, Manfredo; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 35
• Pages of publication: 5154
• a: 8.0704 ± 0.0009 Å
• b: 10.6122 ± 0.0013 Å
• c: 17.698 ± 0.004 Å
• α: 90°
• β: 93.13 ± 0.011°
• γ: 90°
• Cell volume: 1513.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No