Information card for entry 2213776

Structure parameters

• Chemical name: 2-[5-(2,2-Dimethylpropanamido)-1H-pyrazol-3-yl]pyridinium chloride
• Formula: C13 H17 Cl N4 O
• Calculated formula: C13 H17 Cl N4 O
• SMILES: [nH+]1ccccc1c1n[nH]c(c1)NC(=O)C(C)(C)C.[Cl-]
• Title of publication: 2-[5-(2,2-Dimethylpropanamido)-1<i>H</i>-pyrazol-3-yl]pyridinium chloride
• Authors of publication: Christopher M. Pask; Colin A. Kilner; Malcolm A. Halcrow
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2933 - o2933
• a: 9.0226 ± 0.0001 Å
• b: 9.1638 ± 0.0002 Å
• c: 9.7919 ± 0.0002 Å
• α: 91.6357 ± 0.0007°
• β: 95.5828 ± 0.0007°
• γ: 115.969 ± 0.0013°
• Cell volume: 722.11 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes