Information card for entry 4026001

Structure parameters

• Formula: C18 H16 N2
• Calculated formula: C18 H16 N2
• SMILES: c12c(c3n(c4c(c3)cccc4)C)cn(c1cccc2)C
• Title of publication: Iodine-Induced Regioselective C-C and C-N Bonds Formation of N-Protected Indoles
• Authors of publication: Ying-Xiu Li; Ke-Gong Ji; Hai-Xi Wang; Shaukat Ali; Yong-Min Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 744 - 747
• a: 11.2936 ± 0.0015 Å
• b: 7.2657 ± 0.001 Å
• c: 17.145 ± 0.002 Å
• α: 90°
• β: 96.463 ± 0.007°
• γ: 90°
• Cell volume: 1397.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No