Information card for entry 2021525

Structure parameters

• Chemical name: (5-Amino-3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-1-yl)(2-fluorophenyl)methanon
• Formula: C10 H9 F N4 O S
• Calculated formula: C10 H9 F N4 O S
• Title of publication: Catalyst- and solvent-free synthesis of 2-fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide through a microwave-assisted Fries rearrangement: X-ray structural and theoretical studies
• Authors of publication: Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Becerra, Diana; Castillo, Juan-Carlos; Kennedy, Alan R.; Macías, Mario A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 7.6599 ± 0.0009 Å
• b: 7.8079 ± 0.0008 Å
• c: 10.014 ± 0.0012 Å
• α: 94.487 ± 0.009°
• β: 108.668 ± 0.011°
• γ: 97.565 ± 0.009°
• Cell volume: 557.83 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes