Information card for entry 7243946

Structure parameters

• Chemical name: N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
• Formula: C12 H8 F3 N5 O3 S
• Calculated formula: C12 H8 F3 N5 O3 S
• SMILES: S(=O)(=O)(c1nn2c(n1)c(F)cnc2OC)Nc1c(cccc1F)F
• Title of publication: Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED
• Authors of publication: Ito, Sho; White, Fraser J.; Okunishi, Eiji; Aoyama, Yoshitaka; Yamano, Akihito; Sato, Hiroyasu; Ferrara, Joseph D.; Jasnowski, Michał; Meyer, Mathias
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 48
• Pages of publication: 8622 - 8630
• a: 8.302 ± 0.003 Å
• b: 10.025 ± 0.006 Å
• c: 10.638 ± 0.006 Å
• α: 115.25 ± 0.06°
• β: 91.67 ± 0.05°
• γ: 95.51 ± 0.04°
• Cell volume: 794.7 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293.15 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: 0.2143
• Residual factor for significantly intense reflections: 0.1602
• Weighted residual factors for significantly intense reflections: 0.363
• Weighted residual factors for all reflections included in the refinement: 0.3769
• Goodness-of-fit parameter for all reflections included in the refinement: 2.269
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: 200keVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No