Information card for entry 7127655

Structure parameters

• Formula: C8 H17 N2 O2 S
• Calculated formula: C8 H17 N2 O2 S
• Title of publication: Regioselective side-chain amination of 2-alkyl azacycles by radical translocation: total synthesis of tetraponerine T8.
• Authors of publication: Griggs, Samuel D.; Martin-Roncero, Alejandro; Nelson, Adam; Marsden, Stephen P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 919 - 922
• a: 8.427 ± 0.001 Å
• b: 13.1722 ± 0.0012 Å
• c: 9.2077 ± 0.001 Å
• α: 90°
• β: 104.737 ± 0.011°
• γ: 90°
• Cell volume: 988.45 ± 0.19 ų
• Cell temperature: 125.01 ± 0.1 K
• Ambient diffraction temperature: 125.01 ± 0.1 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: 0.0947
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No