Information card for entry 2212503

Structure parameters

• Chemical name: Ethyl [3-(2-pyridyl)pyrazol-1-yl]acetate monohydrate
• Formula: C12 H15 N3 O3
• Calculated formula: C12 H15 N3 O3
• Title of publication: Ethyl [3-(2-pyridyl)pyrazol-1-yl]acetate monohydrate
• Authors of publication: Coelho, Ana C.; Gonçalves, Isabel S.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1380 - o1382
• a: 22.332 ± 0.002 Å
• b: 4.7356 ± 0.0005 Å
• c: 24.651 ± 0.003 Å
• α: 90°
• β: 104.929 ± 0.006°
• γ: 90°
• Cell volume: 2519 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes