Information card for entry 7231217

Structure parameters

• Common name: pirazol-1,5-Ph
• Chemical name: 'ethyl 3-(phenyl)-1-(t-butyl)1H-pyrazole-5-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: 8.9 ± 0.005 Å
• b: 8.307 ± 0.004 Å
• c: 19.352 ± 0.011 Å
• α: 90°
• β: 91.44 ± 0.02°
• γ: 90°
• Cell volume: 1430.3 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No