Information card for entry 7127656

Structure parameters

• Formula: C9 H17 N2 O3 S
• Calculated formula: C9 H17 N2 O3 S
• SMILES: S1(=O)(=O)N[C@@H](CCC)C[C@@H]2N1CCOC2.S1(=O)(=O)N[C@H](CCC)C[C@H]2N1CCOC2
• 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: 9.3294 ± 0.0005 Å
• b: 20.3329 ± 0.0014 Å
• c: 12.2453 ± 0.0009 Å
• α: 90°
• β: 97.005 ± 0.007°
• γ: 90°
• Cell volume: 2305.5 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No