Information card for entry 2243669

Structure parameters

• Chemical name: Diethyl (<i>RS</i>)-2-[(4-bromophenyl)(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)methyl]propanedioate
• Formula: C24 H25 Br N2 O5
• Calculated formula: C24 H25 Br N2 O5
• SMILES: C(=O)(C(C(=O)OCC)C(c1ccc(Br)cc1)C1C(=O)N(NC=1C)c1ccccc1)OCC
• 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: 13.5644 ± 0.0005 Å
• b: 20.3405 ± 0.0007 Å
• c: 17.4818 ± 0.0008 Å
• α: 90°
• β: 94.858 ± 0.004°
• γ: 90°
• Cell volume: 4806 ± 0.3 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: 0.1229
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes