Information card for entry 7051028

Structure parameters

• Chemical name: (4S)-4-Benzyl-3-(4-benzyl-5-methyl-3-pyrazolyl)-1,3-oxazolidin-2-one
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: [nH]1nc(c(c1C)Cc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
• Title of publication: Structure of chiral pyrazoles in the solid state and in solution
• Authors of publication: Marcial Moreno-Mañas; Rosa M. Sebastián; Adelina Vallribera; Juan F. Piniella; Angel Álvarez-Larena; María Luisa Jimeno; José Elguero
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 329 - 335
• a: 6.601 ± 0.009 Å
• b: 14.743 ± 0.004 Å
• c: 18.895 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1839 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No