Information card for entry 7215082

Structure parameters

• Formula: C17 H17 N3 O4
• Calculated formula: C17 H17 N3 O4
• SMILES: C=C1CC(C(=O)O1)(C(=O)OC)Cc1cn(Cc2ccccc2)nn1
• Title of publication: Pd(ii)-catalyzed cycloisomerisation of γ-alkynoic acids and one-pot tandem cycloisomerisation/CuAAC reactions in water
• Authors of publication: García-Álvarez, Joaquín; Díez, Josefina; Vidal, Cristian
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3190
• a: 11.6784 ± 0.0002 Å
• b: 5.6853 ± 0.0001 Å
• c: 23.4754 ± 0.0003 Å
• α: 90°
• β: 96.479 ± 0.001°
• γ: 90°
• Cell volume: 1548.7 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No