Information card for entry 4102304

Structure parameters

• Formula: C16 H24 O4
• Calculated formula: C16 H24 O4
• SMILES: C(CCCCCCC)Oc1cc(c(cc1)O)C(=O)OC
• 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: 9.6816 ± 0.0006 Å
• b: 11.846 ± 0.0007 Å
• c: 14.882 ± 0.0009 Å
• α: 84.421 ± 0.001°
• β: 75.462 ± 0.001°
• γ: 68.009 ± 0.001°
• Cell volume: 1531.93 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No