Information card for entry 4038533

Structure parameters

• Formula: C24 H21 N O6 S
• Calculated formula: C24 H20.5 N O6 S
• SMILES: c1(ccccc1)S(=O)(=O)C1=C(c2ccc(cc2)C)O[C@H]([C@@H]1c1ccc(cc1)OC)N(=O)=O.c1(ccccc1)S(=O)(=O)C1[C@@H]([C@@H](N(=O)=O)OC=1c1ccc(cc1)C)c1ccc(cc1)OC
• Title of publication: Synthesis of Densely Substituted Sulfonylfurans and Dihydrofurans via Cascade Reactions of α-Functionalized Nitroalkenes with β-Ketosulfones.
• Authors of publication: Mane, Vaijinath; Sivanandan, Sudheesh T.; Santana, Rafael G.; Beatriz, Adilson; da Silva Júnior, Eufrânio N; Namboothiri, Irishi N. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 18.974 ± 0.003 Å
• b: 7.2666 ± 0.0011 Å
• c: 31.532 ± 0.005 Å
• α: 90°
• β: 92.709 ± 0.002°
• γ: 90°
• Cell volume: 4342.7 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No