Information card for entry 4350076

Structure parameters

• Common name: 3-Me-Py-Pz-COOH
• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: C(=O)(c1ccn(c2ccc(cn2)C)n1)O
• Title of publication: Copper(ii) facilitated decarboxylation for the construction of pyridyl‒pyrazole skeletons
• Authors of publication: Xiang, Shiqun; Zhang, Xiaofeng; Chen, Hui; Li, Yinghua; Fan, Weibin; Huang, Deguang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2359
• a: 5.7124 ± 0.0007 Å
• b: 7.3887 ± 0.0005 Å
• c: 11.528 ± 0.001 Å
• α: 92.199 ± 0.006°
• β: 98.583 ± 0.009°
• γ: 99.681 ± 0.008°
• Cell volume: 473.26 ± 0.08 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: 0.0601
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No