Information card for entry 7159748

Structure parameters

• Formula: C18 H14 N4 O
• Calculated formula: C18 H14 N4 O
• SMILES: O=C1N(c2ccccc2)C=C(n2nnc(c12)c1ccccc1)C
• Title of publication: A transition-metal-free azide–alkyne cycloaddition/hydroamination cascade reaction for the construction of triazole-fused piperazin-2-ones
• Authors of publication: Qiu, Kongxi; Wu, Kaifu; Ma, Haowen; Ao, Yunlin; Zhou, Wei; Cai, Qian
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 6
• Pages of publication: 1176 - 1180
• a: 5.5266 ± 0.0001 Å
• b: 12.2496 ± 0.0003 Å
• c: 21.7057 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1469.45 ± 0.06 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No