Information card for entry 7132290

Structure parameters

• Formula: C18 H17 N O4 S
• Calculated formula: C18 H17 N O4 S
• Title of publication: Visible-light-induced bifunctionalisation of (homo)propargylic amines with CO₂ and arylsulfinates.
• Authors of publication: Reddy, Mandapati Bhargava; McGarrigle, Eoghan M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 12.3052 ± 0.0001 Å
• b: 7.332 ± 0.0001 Å
• c: 18.753 ± 0.0002 Å
• α: 90°
• β: 102.292 ± 0.001°
• γ: 90°
• Cell volume: 1653.14 ± 0.03 ų
• Cell temperature: 104.4 ± 0.5 K
• Ambient diffraction temperature: 104.4 ± 0.5 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: 0.0377
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No