Information card for entry 7153135

Structure parameters

• Formula: C20 H17 N3 O0.5
• Calculated formula: C20 H17 N3 O0.5
• SMILES: n12c(c3nc4c(n3c(C)c2)ccc(c4)C)c(c2c1cccc2)C.O
• 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: 18.482 ± 0.003 Å
• b: 24.976 ± 0.004 Å
• c: 14.268 ± 0.002 Å
• α: 90°
• β: 108.136 ± 0.002°
• γ: 90°
• Cell volume: 6259 ± 1.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1411
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.3198
• Weighted residual factors for all reflections included in the refinement: 0.3499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No