Information card for entry 7160950

Structure parameters

• Formula: C21 H34 B Br F N2 O3
• Calculated formula: C21 H34 B Br F N2 O3
• Title of publication: Regioselective multicomponent synthesis of α-boryl ureas: discovery of a potent main protease inhibitor.
• Authors of publication: Gyasi, Yusif I.; Nyalata, Satyanarayana; Pa, Sophea; Gunasekera, Disni; Vulupala, Veerabhadra R.; Mallampudi, Nagarjun R.; Ramidi, Gopal R.; Xu, Shiqing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 1033 - 1041
• a: 11.3295 ± 0.0002 Å
• b: 22.0996 ± 0.0003 Å
• c: 10.3207 ± 0.0002 Å
• α: 90°
• β: 114.717 ± 0.002°
• γ: 90°
• Cell volume: 2347.33 ± 0.08 ų
• Cell temperature: 99.9 ± 0.7 K
• Ambient diffraction temperature: 99.9 ± 0.7 K
• Number of distinct elements: 7
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No