Information card for entry 1545223

Structure parameters

• Formula: C32 H30 N2 O2 S
• Calculated formula: C32 H30 N2 O2 S
• SMILES: S(=O)(=O)(n1c2c(nc(c(c2c2ccccc2)CCC)C#CCCC)c2c1cccc2)c1ccc(cc1)C
• Title of publication: Synthesis of δ- and α-Carbolines via Nickel-Catalyzed [2 + 2 + 2] Cycloaddition of Functionalized Alkyne-Nitriles with Alkynes.
• Authors of publication: Wang, Gaonan; You, Xu; Gan, Yi; Liu, Yuanhong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 110 - 113
• a: 9.8491 ± 0.0012 Å
• b: 12.1471 ± 0.0014 Å
• c: 23.294 ± 0.003 Å
• α: 90°
• β: 97.907 ± 0.003°
• γ: 90°
• Cell volume: 2760.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No