Information card for entry 4516715

Structure parameters

• Formula: C16 H15 N3 O4
• Calculated formula: C16 H15 N3 O4
• Title of publication: Copper-Catalyzed Double C‒H Alkylation of Aldehyde-Derived N,N-Dialkylhydrazones with Polyhalomethanes: Flexible Access to 4-Functionalized Pyrazoles
• Authors of publication: Prieto, Alexis; Bouyssi, Didier; Monteiro, Nuno
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 7197
• a: 10.2029 ± 0.001 Å
• b: 19.4064 ± 0.0018 Å
• c: 7.7687 ± 0.0007 Å
• α: 90°
• β: 91.548 ± 0.008°
• γ: 90°
• Cell volume: 1537.7 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0975
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No