Information card for entry 2243670

Structure parameters

• Chemical name: Diethyl (<i>RS</i>)-2-[(4-chlorophenyl)(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)methyl]propanedioate
• Formula: C24 H25 Cl N2 O5
• Calculated formula: C24 H25 Cl N2 O5
• Title of publication: Order <i>versus</i> disorder in two isomorphous pyrazolone-substituted diethyl propanedioates prepared using a three-component one-pot reaction under solvent-free conditions
• Authors of publication: Shreekanth, Tharangini K.; Yathirajan, Hemmige S.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1605 - 1610
• a: 13.5609 ± 0.0008 Å
• b: 20.28 ± 0.001 Å
• c: 17.728 ± 0.001 Å
• α: 90°
• β: 95.363 ± 0.005°
• γ: 90°
• Cell volume: 4854.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0999
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes