Information card for entry 7121223

Structure parameters

• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: O(c1ccc(Cc2nc(cc3n(c4ccccc4c23)C)C)cc1)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: 7.5703 ± 0.0005 Å
• b: 11.2253 ± 0.0008 Å
• c: 11.2607 ± 0.0008 Å
• α: 113.159 ± 0.002°
• β: 96.838 ± 0.003°
• γ: 101.414 ± 0.002°
• Cell volume: 841.58 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No