Information card for entry 7160694

Structure parameters

• Formula: C12 H16 N6 O
• Calculated formula: C12 H16 N6 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: 9.5086 ± 0.0003 Å
• b: 6.6541 ± 0.0002 Å
• c: 10.6871 ± 0.0004 Å
• α: 90°
• β: 112.228 ± 0.004°
• γ: 90°
• Cell volume: 625.94 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0379
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No