Information card for entry 7231216

Structure parameters

• Common name: pyrazole
• Chemical name: 'ethyl 5-(4-clorophenyl)-1-(tert-butyl)-1H-pyrazole-3-carboxylate'
• Formula: C16 H19 Cl N2 O2
• Calculated formula: C16 H19 Cl 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: 10.9637 ± 0.0005 Å
• b: 13.2546 ± 0.0006 Å
• c: 13.9344 ± 0.0006 Å
• α: 62.661 ± 0.002°
• β: 67.366 ± 0.002°
• γ: 81.873 ± 0.003°
• Cell volume: 1658.68 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1641
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No