Information card for entry 2007973

Structure parameters

• Chemical name: t-butyl 3-[4-(2-bromoethoxy)-3-chlorophenyl]-5-methylisoxasole-4- carboxylate
• Formula: C17 H19 Br Cl N O4
• Calculated formula: C17 H19 Br Cl N O4
• SMILES: C(COc1c(cc(cc1)c1c(c(C)on1)C(=O)OC(C)(C)C)Cl)Br
• Title of publication: <i>tert</i>-Butyl 3-[4-(2-Bromoethoxy)-3-chlorophenyl]-5-methylisoxazole-4-carboxylate
• Authors of publication: Dupont, Léon; Kohl, Michel; Lejeune, Robert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1957 - 1959
• a: 9.5664 ± 0.0012 Å
• b: 7.0768 ± 0.0009 Å
• c: 14.2175 ± 0.001 Å
• α: 90°
• β: 108.137 ± 0.007°
• γ: 90°
• Cell volume: 914.69 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No