Information card for entry 7108249

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: N(=C\1OC(=Cc2c(C1)cccc2)CCC)/S(=O)(=O)c1ccc(cc1)C
• Title of publication: A copper(I)-catalyzed reaction of 2-(2-ethynylphenyl)oxirane, sulfonyl azide, with 2-isocyanoacetate
• Authors of publication: Shaoyu Li; Jie Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8973
• a: 16 ± 0.016 Å
• b: 7.953 ± 0.008 Å
• c: 16.368 ± 0.017 Å
• α: 90°
• β: 116.951 ± 0.012°
• γ: 90°
• Cell volume: 1857 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No