Information card for entry 2213169

Structure parameters

• Chemical name: 3-[3-(4-Ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-4-nitro-2,5- diphenylisoxazolidine
• Formula: C32 H28 N4 O4
• Calculated formula: C32 H28 N4 O4
• SMILES: c1(c(cn(c2ccccc2)n1)[C@H]1[C@@H]([C@@H](c2ccccc2)ON1c1ccccc1)N(=O)=O)c1ccc(cc1)OCC.c1(c(cn(c2ccccc2)n1)[C@@H]1[C@H]([C@H](c2ccccc2)ON1c1ccccc1)N(=O)=O)c1ccc(cc1)OCC
• Title of publication: 3-[3-(4-Ethoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-4-nitro-2,5-diphenylisoxazolidine
• Authors of publication: D. Gayathri; D. Velmurugan; K. Ravikumar; K. Karthikeyan; P. T. Perumal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2216 - o2217
• a: 13.2463 ± 0.0007 Å
• b: 10.0112 ± 0.0006 Å
• c: 20.9518 ± 0.0012 Å
• α: 90°
• β: 101.688 ± 0.001°
• γ: 90°
• Cell volume: 2720.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes