Information card for entry 7160877

Structure parameters

• Formula: C23 H15 Cl F3 N3 O
• Calculated formula: C23 H15 Cl F3 N3 O
• Title of publication: Elucidating the mechanism, origin of regioselectivity and substrate scope of structurally diverse 1,2,4-triazoles synthesis via rare type of diazo compounds reactivity
• Authors of publication: Kuznetsov, Roman; Kantin, Grigory; Sapegin, Alexander; Novikov, Mikhail Sergeevich; Dar'in, Dmitry
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 21.1094 ± 0.0009 Å
• b: 4.6693 ± 0.0004 Å
• c: 20.8977 ± 0.0011 Å
• α: 90°
• β: 107.207 ± 0.005°
• γ: 90°
• Cell volume: 1967.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No