Information card for entry 4026002

Structure parameters

• Formula: C18 H18 N2
• Calculated formula: C18 H18 N2
• SMILES: C1c2ccccc2N(C1c1cn(c2ccccc12)C)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: 7.4091 ± 0.0017 Å
• b: 10.304 ± 0.002 Å
• c: 10.827 ± 0.002 Å
• α: 65.477 ± 0.003°
• β: 74.681 ± 0.002°
• γ: 83.961 ± 0.003°
• Cell volume: 725.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No