Information card for entry 1502241

Structure parameters

• Formula: C28 H26 N6 O8
• Calculated formula: C28 H26 N6 O8
• SMILES: O=C(Nc1nc(cc(OC)c1)C(=O)OC)c1nc(NC(=O)c2nc(NC(=O)OCc3ccccc3)ccc2)ccc1.O
• Title of publication: Encapsulation of conventional and unconventional water dimers by water-binding foldamers.
• Authors of publication: Ong, Wei Qiang; Zhao, Huaiqing; Fang, Xiao; Woen, Susanto; Zhou, Feng; Yap, Weiliang; Su, Haibin; Li, Sam F. Y.; Zeng, Huaqiang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3194 - 3197
• a: 6.9188 ± 0.0003 Å
• b: 27.2416 ± 0.0013 Å
• c: 14.3296 ± 0.0007 Å
• α: 90°
• β: 99.112 ± 0.001°
• γ: 90°
• Cell volume: 2666.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No