Information card for entry 7160876

Structure parameters

• Formula: C10.29 H8 Cl0.57 N1.71 O1.14
• Calculated formula: C10.2857 H8 Cl0.571429 N1.71429 O1.14286
• 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: 18.0575 ± 0.0001 Å
• b: 9.6853 ± 0.0001 Å
• c: 9.1077 ± 0.0001 Å
• α: 90°
• β: 104.014 ± 0.001°
• γ: 90°
• Cell volume: 1545.46 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No