Information card for entry 7153133

Structure parameters

• Formula: C18 H13 Br N4
• Calculated formula: C18 H14 Br N4
• SMILES: Brc1cnc2n3c(cn4c5c(cccc5)c(C)c4c3nc2c1)C
• 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: 7.5297 ± 0.0008 Å
• b: 15.7552 ± 0.0016 Å
• c: 12.3971 ± 0.0016 Å
• α: 90°
• β: 94.664 ± 0.01°
• γ: 90°
• Cell volume: 1465.8 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.1224
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No