Information card for entry 4026998

Structure parameters

• Formula: C19 H20 N2 O3 S
• Calculated formula: C19 H20 N2 O3 S
• SMILES: C1(=O)N(CC=CCN1Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: [5 + 2] Cycloaddition Reaction of 2-Vinylaziridines and Sulfonyl Isocyanates. Synthesis of Seven-Membered Cyclic Ureas
• Authors of publication: Eri Kanno; Kenichi Yamanoi; Shunsuke Koya; Isao Azumaya; Hyuma Masu; Ryu Yamasaki; Shinichi Saito
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2142 - 2148
• a: 10.1338 ± 0.0009 Å
• b: 10.1569 ± 0.0009 Å
• c: 16.9149 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1741 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No