Information card for entry 7160688

Structure parameters

• Formula: C9 H13 F3 N4 O2
• Calculated formula: C9 H13 F3 N4 O2
• Title of publication: [3-(Trifluoromethyl)-1<i>H</i>-1,2,4-triazol-5-yl]methylamine derivatives: synthesis, ways of modification and use for peptides labeling.
• Authors of publication: Khomenko, Dmytro M.; Vashchenko, Oleksandr V.; Doroshchuk, Roman O.; Ivanova, Hanna V.; Raspertova, Ilona V.; Kozytskyi, Andrii V.; Hanson, George S. M.; Coxon, Christopher R.; Shova, Sergiu; Lampeka, Rostyslav D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 36
• Pages of publication: 8230 - 8245
• a: 10.894 ± 0.003 Å
• b: 12.028 ± 0.003 Å
• c: 9.8863 ± 0.0018 Å
• α: 90°
• β: 101.17 ± 0.02°
• γ: 90°
• Cell volume: 1270.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1151
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No