Information card for entry 2217761

Structure parameters

• Chemical name: 4-(3-Nitrophenyl)-3-(phenylsulfonyl)but-3-en-2-one
• Formula: C16 H13 N O5 S
• Calculated formula: C16 H13 N O5 S
• SMILES: S(=O)(=O)(C(=C/c1cc(N(=O)=O)ccc1)/C(=O)C)c1ccccc1
• Title of publication: 4-(3-Nitrophenyl)-3-(phenylsulfonyl)but-3-en-2-one
• Authors of publication: Wang, Yongjiang; Pei, Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o640
• a: 7.957 ± 0.002 Å
• b: 10.58 ± 0.003 Å
• c: 18.271 ± 0.006 Å
• α: 90°
• β: 95.976 ± 0.014°
• γ: 90°
• Cell volume: 1529.8 ± 0.8 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 285 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes