Information card for entry 7160695

Structure parameters

• Formula: C20 H22 N4 O
• Calculated formula: C20 H22 N4 O
• Title of publication: Ruthenium-catalyzed synthesis of tricyclic 1,5-fused 1,2,3-triazole piperazines.
• Authors of publication: Said Stålsmeden, Anna; Ferrara, Flavia; Ekebergh, Andreas; Gumbo, Maureen; Runemark, August; Johansson, Johan R.; Norrby, Per-Ola; Kann, Nina
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 35
• Pages of publication: 8001 - 8011
• a: 11.4836 ± 0.0002 Å
• b: 6.00559 ± 0.00014 Å
• c: 12.6737 ± 0.0003 Å
• α: 90°
• β: 100.456 ± 0.002°
• γ: 90°
• Cell volume: 859.54 ± 0.03 ų
• Cell temperature: 107.02 ± 0.1 K
• Ambient diffraction temperature: 107.02 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No