Information card for entry 7052637

Structure parameters

• Formula: C18 H20 N2 O5
• Calculated formula: C18 H20 N2 O5
• SMILES: O=C(OC)c1n(nc(c1c1ccccc1)C(=O)OC)[C@@H]1OCCCC1
• Title of publication: Synthesis of 3- and 5-formyl-4-phenyl-1H-pyrazoles: promising head units for the generation of asymmetric imine ligands and mixed metal polynuclear complexes
• Authors of publication: Olguín, Juan; Brooker, Sally
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 1242
• a: 8.4741 ± 0.0005 Å
• b: 9.4806 ± 0.0005 Å
• c: 21.3093 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1711.98 ± 0.18 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No