Information card for entry 4035719

Structure parameters

• Formula: C32 H24 N4 O4 S2
• Calculated formula: C32 H24 N4 O4 S2
• SMILES: S(=O)(=O)(N(c1nc2c(n(S(=O)(=O)C)c3c2cccc3)c(c1c1ccccc1)c1ccccc1)c1c(C#N)cccc1)C
• Title of publication: Metal-Free [2 + 2 + 2] Cycloaddition of Ynamide-Nitriles with Ynamides: A Highly Regio- and Chemoselective Synthesis of δ-Carboline Derivatives.
• Authors of publication: Wen, Hao; Cao, Wei; Liu, Yu; Wang, Liang; Chen, Ping; Tang, Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13308 - 13324
• a: 7.5067 ± 0.0019 Å
• b: 12.18 ± 0.003 Å
• c: 16.789 ± 0.004 Å
• α: 82.413 ± 0.003°
• β: 77.103 ± 0.003°
• γ: 75.947 ± 0.003°
• Cell volume: 1446.6 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0707
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No