Information card for entry 1519694

Structure parameters

• Formula: C14 H11 N O4 S
• Calculated formula: C14 H11 N O4 S
• SMILES: S(=O)(=O)(c1ccccc1)/C=C/c1ccc(N(=O)=O)cc1
• Title of publication: A Direct Metal-Free Decarboxylative Sulfono Functionalization (DSF) of Cinnamic Acids to α,β-Unsaturated Phenyl Sulfones.
• Authors of publication: Singh, Rahul; Allam, Bharat Kumar; Singh, Neetu; Kumari, Kumkum; Singh, Satish Kumar; Singh, Krishna Nand
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2656 - 2659
• a: 5.7372 ± 0.0005 Å
• b: 21.0648 ± 0.0018 Å
• c: 10.9631 ± 0.0011 Å
• α: 90°
• β: 94.428 ± 0.007°
• γ: 90°
• Cell volume: 1321 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1744
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.3092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No