Information card for entry 7158633

Structure parameters

• Formula: C14 H11 N3 O
• Calculated formula: C14 H11 N3 O
• SMILES: O=C1N(c2ccccc2)C=NN1c1ccccc1
• Title of publication: A simple Iodine-DMSO-promoted multicomponent reaction for the synthesis of 2,4-disubstituted dihydrotriazole-3-ones
• Authors of publication: Liao, Hui; Huang, Zesheng; Zhu, Qiuhua
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 13.7128 ± 0.0011 Å
• b: 7.4784 ± 0.0007 Å
• c: 11.7095 ± 0.0009 Å
• α: 90°
• β: 96.628 ± 0.007°
• γ: 90°
• Cell volume: 1192.78 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No