Information card for entry 2018850

Structure parameters

• Chemical name: (3<i>Z</i>)-4-(5-Ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one
• Formula: C13 H17 N O4 S
• Calculated formula: C13 H17 N O4 S
• SMILES: CC(=O)/C=C(\Nc1c(ccc(c1)S(=O)(=O)CC)O)C
• Title of publication: An X-ray crystallographic and density functional theory study of (3<i>Z</i>)-4-(5-ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one and (3<i>Z</i>)-4-(5-<i>tert</i>-butyl-2-hydroxyanilino)pent-3-en-2-one
• Authors of publication: Akerman, Kate J.; Munro, Orde Q.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 258 - 262
• a: 6.2335 ± 0.0006 Å
• b: 8.9651 ± 0.0008 Å
• c: 24.747 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1383 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes