Information card for entry 7231211

Structure parameters

• Common name: pyrazole-Br
• Chemical name: 'ethyl 1 tert-butyl-3-(4-bromophenyl)-1H-pyrazole-5-carboxylate'
• Formula: C16 H19 Br N2 O2
• Calculated formula: C16 H19 Br 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: 26.04 ± 0.003 Å
• b: 9.0972 ± 0.0011 Å
• c: 13.8867 ± 0.0019 Å
• α: 90°
• β: 91.957 ± 0.01°
• γ: 90°
• Cell volume: 3287.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No