Information card for entry 2217195

Structure parameters

• Common name: Isoxazolidine
• Chemical name: 3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]- 5-ethoxy-2-phenylisoxazolidine
• Formula: C26 H24 Br N3 O2
• Calculated formula: C26 H24 Br N3 O2
• SMILES: Brc1ccc(c2nn(cc2[C@@H]2N(O[C@@H](C2)OCC)c2ccccc2)c2ccccc2)cc1.Brc1ccc(c2nn(cc2[C@H]2N(O[C@H](C2)OCC)c2ccccc2)c2ccccc2)cc1
• Title of publication: 3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-5-ethoxy-2-phenylisoxazolidine
• Authors of publication: S. Etti; K. Karthikeyan; G. Shanmugam; P. T. Perumal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o342 - o342
• a: 27.7493 ± 0.0006 Å
• b: 7.4254 ± 0.0002 Å
• c: 24.523 ± 0.0005 Å
• α: 90°
• β: 114.516 ± 0.001°
• γ: 90°
• Cell volume: 4597.41 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes