Information card for entry 7153134

Structure parameters

• Formula: C23 H17 N3
• Calculated formula: C23 H17 N3
• SMILES: Cc1n2c3c(nc2c2n(c4c(cccc4)c2C)c1)cc1c(c3)cccc1
• Title of publication: Copper catalyzed synthesis of fused benzimidazolopyrazine derivatives via tandem benzimidazole formation/annulation of δ-alkynyl aldehyde.
• Authors of publication: Ramesh, Subburethinam; Kr Ghosh, Suman; Nagarajan, Rajagopal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 44
• Pages of publication: 7712 - 7720
• a: 7.928 ± 0.002 Å
• b: 16.966 ± 0.005 Å
• c: 12.302 ± 0.004 Å
• α: 90°
• β: 93.429 ± 0.005°
• γ: 90°
• Cell volume: 1651.7 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0513
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No