Information card for entry 7052220

Structure parameters

• Common name: 3-((1-pyrazolyl)methyl)benzamide
• Chemical name: 3-[(1-pyrazolyl)methyl]benzamide
• Formula: C11 H11 N3 O
• Calculated formula: C11 H11 N3 O
• SMILES: n1(nccc1)Cc1cccc(c1)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: 7.7873 ± 0.0005 Å
• b: 8.113 ± 0.0006 Å
• c: 8.84 ± 0.0006 Å
• α: 77.6614 ± 0.0013°
• β: 74.4604 ± 0.0013°
• γ: 68.3976 ± 0.0012°
• Cell volume: 496.14 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No