Information card for entry 4516240

Structure parameters

• Common name: 6b in manuscript
• Formula: C36 H36 N2 O5 S2
• Calculated formula: C36 H36 N2 O5 S2
• SMILES: o1c2c(c(c1N(CCCCCCN2S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1
• Title of publication: The Carbocation-Catalyzed Intermolecular Formal [2 + 2 + 1] Cycloaddition of Ynamides with Quinoxaline N-Oxides
• Authors of publication: Jin, Hongming; Rudolph, Matthias; Rominger, Frank; Hashmi, A. Stephen K.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11663
• a: 10.1824 ± 0.0019 Å
• b: 12.255 ± 0.002 Å
• c: 25.931 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3235.8 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No