Information card for entry 1544930

Structure parameters

• Formula: C30 H22 N2 O2 S
• Calculated formula: C30 H22 N2 O2 S
• SMILES: S(=O)(=O)(n1c2ccccc2c2c1nc(cc2c1ccccc1)c1ccccc1)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: 9.003 ± 0.002 Å
• b: 10.963 ± 0.003 Å
• c: 12.428 ± 0.003 Å
• α: 72.805 ± 0.005°
• β: 85.559 ± 0.005°
• γ: 79.074 ± 0.005°
• Cell volume: 1150.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No