Information card for entry 4023523

Structure parameters

• Formula: C14 H14 Br N
• Calculated formula: C14 H14 Br N
• SMILES: Brc1c(cccc1)C12C(=NCC1)C(=CC2)C
• Title of publication: Allenyl Azide Cycloaddition Chemistry: Exploration of the Scope and Mechanism of Cyclopentennelated Dihydropyrrole Synthesis through Azatrimethylenemethane Intermediates
• Authors of publication: Ken S. Feldman; Malliga R. Iyer; Carlos Silva López; Olalla Nieto Faza
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5090 - 5099
• a: 7.433 ± 0.008 Å
• b: 7.991 ± 0.008 Å
• c: 10.455 ± 0.011 Å
• α: 85.14 ± 0.017°
• β: 79.187 ± 0.019°
• γ: 78.799 ± 0.017°
• Cell volume: 597.6 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No