Information card for entry 4024644

Structure parameters

• Formula: C12 H11 N
• Calculated formula: C12 H11 N
• SMILES: n12c(c(cc2)C)Cc2c1cccc2
• Title of publication: Allenyl Azide Cycloaddition Chemistry. 2,3-Cyclopentennelated Indole Synthesis through Indolidene Intermediates
• Authors of publication: Feldman, Ken S.; Hester, D. Keith; Iyer, Malliga R.; Munson, Paul J.; Silva López, Carlos; Faza, Olalla Nieto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 14
• Pages of publication: 4958 - 4974
• 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 ± 0.4 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