Information card for entry 4026003

Structure parameters

• Formula: C13 H18 N2 O
• Calculated formula: C13 H16 N2 O
• SMILES: c12ccccc1cc(n2C)N1CCOCC1
• 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: 8.3 ± 0.02 Å
• b: 17.24 ± 0.04 Å
• c: 8.57 ± 0.02 Å
• α: 90°
• β: 94.73 ± 0.02°
• γ: 90°
• Cell volume: 1222 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No