Information card for entry 4021665

Structure parameters

• Formula: C16 H14 N2
• Calculated formula: C16 H14 N2
• SMILES: n1c2c(c(cc1c1ccccc1N)C)cccc2
• Title of publication: Direct Synthesis of Polysubstituted Quinoline Derivatives by InBr~3~-Promoted Dimerization of 2-Ethynylaniline Derivatives
• Authors of publication: Norio Sakai; Kimiyoshi Annaka; Takeo Konakahara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3653 - 3655
• a: 9.7558 ± 0.0009 Å
• b: 9.0365 ± 0.0009 Å
• c: 26.814 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2363.8 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No