Information card for entry 7159704

Structure parameters

• Formula: C16 H12 N4 O
• Calculated formula: C16 H6 N4 O
• Title of publication: Catalyst-free assembly of a polyfunctionalized 1,2,4-triazole-fused N-heterocycle, 6-acylated pyrrolo[1,2-<i>a</i>][1,2,4]triazolo[5,1-<i>c</i>]pyrazine.
• Authors of publication: Oh, Hyunjin; Kim, Ikyon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 2
• Pages of publication: 320 - 336
• a: 17.3854 ± 0.0019 Å
• b: 7.5604 ± 0.0008 Å
• c: 20.364 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2676.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No