Information card for entry 7052218

Structure parameters

• Common name: 4-((3,5-dimethylpyrazol-1-yl)methyl)benzamide
• Chemical name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Formula: C13 H15 N3 O
• Calculated formula: C13 H15 N3 O
• SMILES: c1(ccc(cc1)Cn1nc(cc1C)C)C(=O)N
• Title of publication: How robust is the hydrogen-bonded amide ‘ladder’ motif?
• Authors of publication: Aakeröy, Christer B.; Scott, Benjamin M. T.; Desper, John
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 2044
• a: 8.4005 ± 0.0007 Å
• b: 8.0671 ± 0.0007 Å
• c: 18.0477 ± 0.0018 Å
• α: 90°
• β: 102.621 ± 0.006°
• γ: 90°
• Cell volume: 1193.5 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No