Information card for entry 7132651

Structure parameters

• Formula: C17 H14 N3 O2
• Calculated formula: C17 H13 N3 O2
• SMILES: O1C(c2ccccc2)=C(N2=NC(=O)N(C1=2)c1ccccc1)C
• Title of publication: Synthesis of mesoionic triazolones <i>via</i> a formal [3+2] cycloaddition between 4-phenyl-1,2,4-triazoline-3,5-dione and alkynes.
• Authors of publication: Kuroda, Yusuke; Krell, Maya; Kurokawa, Kazuma; Takasu, Kiyosei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 13
• Pages of publication: 1719 - 1722
• a: 7.1044 ± 0.0002 Å
• b: 10.0383 ± 0.0003 Å
• c: 10.7169 ± 0.0003 Å
• α: 102.103 ± 0.003°
• β: 109.324 ± 0.003°
• γ: 102.128 ± 0.003°
• Cell volume: 672.07 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No