Information card for entry 1505676

Structure parameters

• Formula: C10 H8 N2 O4
• Calculated formula: C10 H8 N2 O4
• SMILES: n1n2ccc(C(=O)OC)cc2c(C(=O)O)c1
• Title of publication: Solid-Phase Synthesis of Pyrazolopyridines from Polymer-Bound Alkyne and Azomethine Imines
• Authors of publication: Harju, Kirsi; Kylänlahti, Irene; Paananen, Timo; Polamo, Mika; Nielsen, John; Yli-Kauhaluoma, Jari
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 344
• a: 4.945 ± 0.001 Å
• b: 10.887 ± 0.002 Å
• c: 18.475 ± 0.004 Å
• α: 90°
• β: 96.32 ± 0.03°
• γ: 90°
• Cell volume: 988.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No