Information card for entry 2243305

Structure parameters

• Chemical name: Ethyl 2-(5-amino-1-benzenesulfonyl-3-oxo-2,3-dihydro-1<i>H</i>-pyrazol-2-yl)acetate
• Formula: C13 H15 N3 O5 S
• Calculated formula: C13 H15 N3 O5 S
• SMILES: S(=O)(=O)(N1N(C(=O)C=C1N)CC(=O)OCC)c1ccccc1
• Title of publication: Crystal structure of ethyl 2-(5-amino-1-benzenesulfonyl-3-oxo-2,3-dihydro-1<i>H</i>-pyrazol-2-yl)acetate
• Authors of publication: Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 481 - 483
• a: 9.2139 ± 0.0004 Å
• b: 8.8122 ± 0.0004 Å
• c: 18.3486 ± 0.0007 Å
• α: 90°
• β: 104.521 ± 0.004°
• γ: 90°
• Cell volume: 1442.22 ± 0.11 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: 0.0419
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes