Information card for entry 7155363

Structure parameters

• Chemical name: 6-(5-Cyano-1<i>H</i>-indol-1-yl)indolo[2,1-<i>a</i>]isoquinoline-10-carbonitrile
• Formula: C26 H14 N4
• Calculated formula: C26 H14 N4
• SMILES: n12c3c(cc1c1ccccc1cc2n1ccc2cc(ccc12)C#N)cc(cc3)C#N
• Title of publication: New one-pot synthesis of N-fused isoquinoline derivatives by palladium-catalyzed C-H arylation: potent inhibitors of nucleotide pyrophosphatase-1 and -3.
• Authors of publication: Ausekle, Elina; Ejaz, Syeda Abida; Khan, Shafi Ullah; Ehlers, Peter; Villinger, Alexander; Lecka, Joanna; Sévigny, Jean; Iqbal, Jamshed; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 11402 - 11414
• a: 17.1553 ± 0.0007 Å
• b: 11.3125 ± 0.0004 Å
• c: 19.1705 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3720.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No