Information card for entry 1506105

Structure parameters

• Formula: C12 H11 N
• Calculated formula: C12 H11 N
• SMILES: n12c(c(cc2)C)Cc2c1cccc2
• Title of publication: Allenyl azide cycloaddition chemistry. Synthesis of annelated indoles from 2-(allenyl)phenyl azide substrates
• Authors of publication: Feldman, Ken S.; Iyer, Malliga R.; Hester, II, D. Keith
• Journal of publication: Organic Letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3113 - 3116
• a: 11.907 ± 0.004 Å
• b: 5.6848 ± 0.0016 Å
• c: 12.95 ± 0.004 Å
• α: 90°
• β: 92.517 ± 0.005°
• γ: 90°
• Cell volume: 875.7 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No