Information card for entry 2311183

Structure parameters

• Chemical name: (4<i>E</i>)-4-[(2-Hydroxyanilino)methylidene]-1-phenylpyrazolidine-3,5-dione dimethyl sulfoxide hemisolvate
• Formula: C17 H16 N3 O3.5 S0.5
• Calculated formula: C17 H16 N3 O3.5 S0.5
• SMILES: Oc1ccccc1N/C=C1/C(=O)N(NC1=O)c1ccccc1.S(=O)(C)C
• Title of publication: (4E)-4-[(2-Hy-droxy-anilino)methyl-idene]-1-phenyl-pyrazolidine-3,5-dione dimethyl sulfoxide hemisolvate.
• Authors of publication: Akkurt, Mehmet; Mohamed, Shaaban K.; Elremaily, Mahmoud A. A.; Ahmed, Eman A.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 9
• Pages of publication: o1408 - 9
• a: 5.774 ± 0.0002 Å
• b: 14.9402 ± 0.0006 Å
• c: 19.2441 ± 0.0007 Å
• α: 106.06 ± 0.001°
• β: 93.459 ± 0.001°
• γ: 92.653 ± 0.001°
• Cell volume: 1588.96 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No