Information card for entry 7155396

Structure parameters

• Formula: C28 H42 N6 O8
• Calculated formula: C28 H42 N6 O8
• SMILES: n1c(c(ncc1C(=O)OC)Nc1nc(c(nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC(C)C)OCC(C)C
• 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: 9.6767 ± 0.0004 Å
• b: 13.4665 ± 0.0005 Å
• c: 25.2462 ± 0.0007 Å
• α: 90°
• β: 100.061 ± 0.003°
• γ: 90°
• Cell volume: 3239.3 ± 0.2 ų
• Cell temperature: 110.02 ± 0.13 K
• Ambient diffraction temperature: 110.02 ± 0.13 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: 0.0904
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No