Information card for entry 7249789

Structure parameters

• Formula: C12 H13 F3 N4 O2
• Calculated formula: C12 H13 F3 N4 O2
• Title of publication: Heterocyclic Core Modifications in Trypanosomacidal 2-[(Phenylheteroaryl)ethyl]ureas
• Authors of publication: Toynton, Arthur; Ferrins, Lori; Newson, Harriet; Sykes, Melissa; Varghese, Swapna; Nguyen, Nghi; Russell, Stephanie; Rahmani, Raphaël; Cheang, Jeremy; Flematti, Gavin; Skelton, Brian W.; Zulfiqar, Bilal; Avery, Vicky Mary; Baell, Jonathan Bayldon; Piggott, Matthew
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2025
• a: 5.5985 ± 0.0001 Å
• b: 7.6657 ± 0.0002 Å
• c: 15.0325 ± 0.0004 Å
• α: 90°
• β: 96.928 ± 0.002°
• γ: 90°
• Cell volume: 640.43 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No