Information card for entry 4024648

Structure parameters

• Formula: C14 H14 N4
• Calculated formula: C14 H14 N4
• SMILES: CC(=C)c1c2/C(=C(/C)N)c3ccccc3n2nn1
• 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: 9.8894 ± 0.0016 Å
• b: 21.213 ± 0.003 Å
• c: 11.8512 ± 0.0019 Å
• α: 90°
• β: 93.758 ± 0.003°
• γ: 90°
• Cell volume: 2480.9 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No