Information card for entry 7231212

Structure parameters

• Common name: 1,5-pirazole-Cl
• Chemical name: 'ethyl 1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazole-5-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: 9.077 ± 0.002 Å
• b: 6.9098 ± 0.0015 Å
• c: 13.708 ± 0.002 Å
• α: 90°
• β: 107.735 ± 0.007°
• γ: 90°
• Cell volume: 818.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No