Information card for entry 4134623

Structure parameters

• Common name: TJS-A-01
• Formula: C28 H28 N2 O5 S
• Calculated formula: C28 H28 N2 O5 S
• Title of publication: Synthesis of β-Phenethylamines via Ni/Photoredox Cross-Electrophile Coupling of Aliphatic Aziridines and Aryl Iodides.
• Authors of publication: Steiman, Talia J.; Liu, Junyi; Mengiste, Amanuella; Doyle, Abigail G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7598 - 7605
• a: 8.058 ± 0.0004 Å
• b: 8.2082 ± 0.0004 Å
• c: 19.263 ± 0.001 Å
• α: 81.733 ± 0.0011°
• β: 89.6948 ± 0.001°
• γ: 80.2803 ± 0.001°
• Cell volume: 1242.51 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No