Information card for entry 4102308

Structure parameters

• Formula: C19 H20 N2 O9
• Calculated formula: C19 H20 N2 O9
• SMILES: O(c1c(cc(OC)cc1NC(=O)c1c(OC)c(N(=O)=O)cc(OC)c1)C(=O)OC)C
• Title of publication: Synthesis, Structural Investigations, Hydrogen-Deuterium Exchange Studies, and Molecular Modeling of Conformationally Stablilized Aromatic Oligoamides
• Authors of publication: Yan Yan; Bo Qin; Changliang Ren; Xiuying Chen; Yeow Kwan Yip; Ruijuan Ye; Dawei Zhang; Haibin Su; Huaqiang Zeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5869 - 5879
• a: 7.4447 ± 0.0004 Å
• b: 11.7593 ± 0.0007 Å
• c: 12.3555 ± 0.0007 Å
• α: 108.336 ± 0.001°
• β: 104.011 ± 0.001°
• γ: 100.246 ± 0.001°
• Cell volume: 957.54 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No