Information card for entry 2231517

Structure parameters

• Chemical name: 1-Benzoyl-3-(pyridin-2-yl)-1<i>H</i>-pyrazole
• Formula: C15 H11 N3 O
• Calculated formula: C15 H11 N3 O
• SMILES: O=C(n1nc(c2ncccc2)cc1)c1ccccc1
• Title of publication: 1-Benzoyl-3-(pyridin-2-yl)-1<i>H</i>-pyrazole
• Authors of publication: Shelton, Alexander H.; Stephenson, Andrew; Ward, Michael D.; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2445
• a: 10.6325 ± 0.0011 Å
• b: 5.7775 ± 0.0006 Å
• c: 19.572 ± 0.002 Å
• α: 90°
• β: 98.426 ± 0.006°
• γ: 90°
• Cell volume: 1189.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes