Information card for entry 7155397

Structure parameters

• Formula: C19 H28 N6 O6
• Calculated formula: C19 H28 N6 O6
• SMILES: n1c(c(ncc1C(=O)OC)NC(=O)c1nc(c(nc1)N)OCC(C)C)OCC(C)C.O
• Title of publication: Carbonylation as a novel method for the assembly of pyrazine based oligoamide alpha-helix mimetics.
• Authors of publication: Van Mileghem, Seger; Egle, Brecht; Gilles, Philippe; Veryser, Cedrick; Van Meervelt, Luc; De Borggraeve, Wim M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 373 - 378
• a: 17.7469 ± 0.0006 Å
• b: 8.5054 ± 0.0003 Å
• c: 28.7562 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4340.6 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No