Information card for entry 4102311

Structure parameters

• Formula: C28 H29 N3 O12
• Calculated formula: C28 H29 N3 O12
• SMILES: O(c1c(cc(OC)cc1NC(=O)c1c(OC)c(NC(=O)c2c(OC)c(N(=O)=O)cc(OC)c2)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: 7.6819 ± 0.0006 Å
• b: 12.8663 ± 0.0009 Å
• c: 15.3441 ± 0.0011 Å
• α: 70.197 ± 0.001°
• β: 84.768 ± 0.002°
• γ: 76.122 ± 0.002°
• Cell volume: 1385.15 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No