Information card for entry 4038532

Structure parameters

• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• 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: 10.8696 ± 0.0003 Å
• b: 7.3461 ± 0.0002 Å
• c: 20.8568 ± 0.0005 Å
• α: 90°
• β: 101.555 ± 0.002°
• γ: 90°
• Cell volume: 1631.65 ± 0.08 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: 0.0412
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No