Information card for entry 4023712

Structure parameters

• Formula: C18 H13 N O4 S
• Calculated formula: C18 H13 N O4 S
• SMILES: S(c1oc(cc1C(=O)c1ccccc1)c1ccc(N(=O)=O)cc1)C
• Title of publication: Synthesis of Functionalized Allylic Sulfoxides and Their Use in the Construction of 2,3,4-Trisubstituted Furans via a [3 + 2] Annulation
• Authors of publication: Zhenqian Fu; Mang Wang; Yuhui Ma; Qun Liu; Jun Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7625 - 7630
• a: 16.312 ± 0.004 Å
• b: 13.323 ± 0.003 Å
• c: 7.362 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1599.7 ± 0.7 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: 0.155
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No