Information card for entry 7714252

Structure parameters

• Formula: C13 H13 N3 O
• Calculated formula: C13 H13 N3 O
• SMILES: O=C(/N=c1/[n+](cccc1C)C)c1ncccc1
• Title of publication: Electronically flexible PYA ligands for efficient palladium-catalyzed α-arylation of ketones
• Authors of publication: Reusser, Esaie; Albrecht, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.25664 ± 0.00008 Å
• b: 9.94244 ± 0.00008 Å
• c: 11.26378 ± 0.00009 Å
• α: 90°
• β: 91.5286 ± 0.0007°
• γ: 90°
• Cell volume: 1148.23 ± 0.016 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 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: 0.032
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No