Information card for entry 1506106

Structure parameters

• Formula: C18 H17 N
• Calculated formula: C18 H17 N
• SMILES: c1(ccccc1)[C@H]1C[C@H](c2cc3ccccc3n12)C.c1(ccccc1)[C@@H]1C[C@@H](c2cc3ccccc3n12)C
• 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: 5.538 ± 0.003 Å
• b: 9.573 ± 0.005 Å
• c: 25.815 ± 0.014 Å
• α: 90°
• β: 87.27 ± 0.012°
• γ: 90°
• Cell volume: 1367 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2243
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No