Information card for entry 7160102

Structure parameters

• Formula: C18 H19 N O2 S
• Calculated formula: C18 H19 N O2 S
• Title of publication: Iodine-mediated decarboxylative coupling to synthesize β-sulfonyl-ene-amines/2,3-diarythio-pyrroles from α-amino acids and sodium sulfinates.
• Authors of publication: Yang, Xiaodong; Yang, Feng; Zhang, Xiaoya
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 36
• Pages of publication: 7321 - 7326
• a: 10.0792 ± 0.0009 Å
• b: 7.919 ± 0.0004 Å
• c: 11.2172 ± 0.001 Å
• α: 90°
• β: 115.357 ± 0.011°
• γ: 90°
• Cell volume: 809.07 ± 0.13 ų
• Cell temperature: 290.83 ± 0.1 K
• Ambient diffraction temperature: 290.83 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No