Information card for entry 7121222

Structure parameters

• Formula: C20 H18 N2
• Calculated formula: C20 H18 N2
• SMILES: c12c(cccc1)c1cc(nc(c1n2C)Cc1ccccc1)C
• Title of publication: Versatile synthesis of functionalized β- and γ-carbolines via Pd-catalyzed C-H addition to nitriles/cyclization sequences.
• Authors of publication: Wang, Ting-Ting; Zhang, Di; Liao, Wei-Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 2048 - 2051
• a: 5.8216 ± 0.0002 Å
• b: 19.8873 ± 0.0008 Å
• c: 27.2396 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3153.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1748
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No