Information card for entry 4350071

Structure parameters

• Common name: Ligand1-Hppca
• Formula: C9 H7 N3 O2
• Calculated formula: C9 H7 N3 O2
• SMILES: OC(=O)c1nn(cc1)c1ncccc1
• 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: 8.8416 ± 0.0002 Å
• b: 12.3762 ± 0.0003 Å
• c: 15.4438 ± 0.0003 Å
• α: 90°
• β: 92.371 ± 0.002°
• γ: 90°
• Cell volume: 1688.5 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No