Information card for entry 4037089

Structure parameters

• Formula: C32 H28 N8 O3 S
• Calculated formula: C32 H28 N8 O3 S
• SMILES: S1(=O)(=O)N(c2c3N(c4nc(N(c5nc(N(c6nc(N(c2ccc3)C)ccc6)C)ccc5)C)ccc4)C)C(=O)c2ccccc12
• Title of publication: Synthesis of Functionalized Azacalix[1]arene[3]pyridine Macrocycles from Cu(II)-Mediated Direct Amination Reactions of Arene through High Valent Arylcopper(III) Intermediates.
• Authors of publication: Liu, Yang; Zhang, Qian; Guo, Qing-Hui; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10404 - 10410
• a: 12.91 ± 0.003 Å
• b: 10.52 ± 0.002 Å
• c: 20.591 ± 0.005 Å
• α: 90°
• β: 91.871 ± 0.003°
• γ: 90°
• Cell volume: 2795 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0545
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No