Information card for entry 2217312

Structure parameters

• Chemical name: 2,3,4-Triacetoxy-1-[5-(1,2,3,4-tetraacetoxybutyl)pyrazin-2-yl]butyl acetate
• Formula: C28 H36 N2 O16
• Calculated formula: C28 H36 N2 O16
• SMILES: O([C@H](c1ncc(nc1)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)C(=O)C
• Title of publication: 2,3,4-Triacetoxy-1-[5-(1,2,3,4-tetraacetoxybutyl)pyrazin-2-yl]butyl acetate
• Authors of publication: Gainsford, Graeme J.; Benjes, Paul A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o50 - o50
• a: 5.6931 ± 0.0008 Å
• b: 9.9132 ± 0.0015 Å
• c: 15.5048 ± 0.0011 Å
• α: 81.344 ± 0.002°
• β: 80.635 ± 0.002°
• γ: 73.986 ± 0.002°
• Cell volume: 824.71 ± 0.18 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes