Information card for entry 4028236

Structure parameters

• Formula: C26 H24 N2 O9 S2
• Calculated formula: C26 H24 N2 O9 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)C/C(=C\C=C\c1ccccc1N(=O)=O)N(=O)=O)c1ccccc1.O=C(OCC)C
• Title of publication: Rauhut-Currier Reaction of Nitroalkenes with Vinyl Sulfones
• Authors of publication: Rahul Kumar; Tarun Kumar; Shaikh M. Mobin; Irishi N. N. Nambothiri
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5073 - 5077
• a: 13.293 ± 0.0003 Å
• b: 11.5155 ± 0.0003 Å
• c: 34.5292 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5285.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No