Information card for entry 2023314

Structure parameters

• Chemical name: 4-(4-<i>tert</i>-Butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole
• Formula: C21 H21 F2 N O2
• Calculated formula: C21 H21 F2 N O2
• SMILES: Fc1c(c2occ(n2)c2ccc(cc2OCC)C(C)(C)C)c(F)ccc1
• Title of publication: Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13
• Authors of publication: Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Priyanka, Prabhakar; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 18.4793 ± 0.0006 Å
• b: 10.4036 ± 0.0003 Å
• c: 18.5669 ± 0.0007 Å
• α: 90°
• β: 93.035 ± 0.001°
• γ: 90°
• Cell volume: 3564.5 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No