Information card for entry 2242953

Structure parameters

• Chemical name: 5-(4-<i>tert</i>-Butoxyphenyl)-3-(4-<i>n</i>-octyloxyphenyl)-4,5-\ dihydroisoxazole
• Formula: C27 H37 N O3
• Calculated formula: C27 H37 N O3
• SMILES: c1(ccc(cc1)C1CC(c2ccc(cc2)OCCCCCCCC)=NO1)OC(C)(C)C
• Title of publication: Crystal structure of 5-(4-<i>tert</i>-butoxyphenyl)-3-(4-<i>n</i>-octyloxyphenyl)-4,5-dihydroisoxazole
• Authors of publication: Sales, Eric S.; Bortoluzzi, Adailton J.; Merlo, Aloir A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 896 - 899
• a: 5.8493 ± 0.0001 Å
• b: 10.7773 ± 0.0003 Å
• c: 19.3201 ± 0.0006 Å
• α: 92.325 ± 0.001°
• β: 91.806 ± 0.001°
• γ: 94.145 ± 0.001°
• Cell volume: 1213.02 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes