Information card for entry 7231899

Structure parameters

• Formula: C17 H14 N2
• Calculated formula: C17 H14 N2
• Title of publication: Catalyst-free ambient temperature synthesis of isoquinoline-fused benzimidazoles from 2-alkynylbenzaldehydes via alkyne hydroamination
• Authors of publication: Mishra, Manisha; Twardy, Dylan; Ellstrom, Clifford; Wheeler, Kraig A.; Dembinski, Roman; Török, Béla
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 1
• Pages of publication: 99
• a: 13.2669 ± 0.0008 Å
• b: 11.5841 ± 0.0007 Å
• c: 16.4623 ± 0.0011 Å
• α: 90°
• β: 100.794 ± 0.004°
• γ: 90°
• Cell volume: 2485.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2373
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No