Information card for entry 4102305

Structure parameters

• Formula: C17 H16 N2 O7
• Calculated formula: C17 H16 N2 O7
• SMILES: O=C(Nc1c(OC)c(ccc1)C(=O)OC)c1c(OC)c(N(=O)=O)ccc1
• 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: 6.9923 ± 0.0004 Å
• b: 28.3844 ± 0.0018 Å
• c: 8.1995 ± 0.0005 Å
• α: 90°
• β: 91.323 ± 0.002°
• γ: 90°
• Cell volume: 1626.94 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.062
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No