Information card for entry 2243828

Structure parameters

• Common name: Ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate
• Chemical name: Ethyl 2-[3-amino-2-(4-methylbenzenesulfonyl)-5-oxo-2,5-dihydro-1<i>H</i>-pyrazol-1-yl]acetate
• Formula: C14 H17 N3 O5 S
• Calculated formula: C14 H17 N3 O5 S
• SMILES: n1(n(c(cc1=O)N)S(=O)(=O)c1ccc(cc1)C)CC(=O)OCC
• Title of publication: Crystal structure of ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate
• Authors of publication: Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 615 - 617
• a: 9.1398 ± 0.0002 Å
• b: 11.1525 ± 0.0002 Å
• c: 16.3795 ± 0.0003 Å
• α: 90°
• β: 97.081 ± 0.002°
• γ: 90°
• Cell volume: 1656.85 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes