Information card for entry 2006922

Structure parameters

• Chemical name: 5-Amino-1-phenylsulfonyl-pyrazolin-3-one
• Formula: C9 H9 N3 O3 S
• Calculated formula: C9 H9 N3 O3 S
• SMILES: S(=O)(=O)(N1NC(=O)C=C1N)c1ccccc1
• Title of publication: 5-Amino-1-phenylsulfonyl-4-pyrazolin-3-one
• Authors of publication: Elgemeie, Galal E.H.; Hanfy, Nadia; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 136 - 138
• a: 10.7794 ± 0.001 Å
• b: 7.8301 ± 0.0008 Å
• c: 11.8317 ± 0.0012 Å
• α: 90°
• β: 97.505 ± 0.008°
• γ: 90°
• Cell volume: 990.09 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No