Information card for entry 7152184

Structure parameters

• Formula: C37 H33 N11 O8
• Calculated formula: C37 H33 N11 O8
• SMILES: O=C(Nc1nc(N)ccc1)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nc(NC(=O)OCc5ccccc5)ccc4)ccc3)ccc2)ccc1.O.O
• Title of publication: Synthesis, structural investigation and computational modelling of water-binding aquafoldamers.
• Authors of publication: Zhao, Huaiqing; Ong, Wei Qiang; Fang, Xiao; Zhou, Feng; Hii, Meng Ni; Li, Sam Fong Yau; Su, Haibin; Zeng, Huaqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1172 - 1180
• a: 9.2092 ± 0.001 Å
• b: 13.6899 ± 0.0014 Å
• c: 14.6484 ± 0.0016 Å
• α: 90.884 ± 0.003°
• β: 99.028 ± 0.003°
• γ: 103.338 ± 0.003°
• Cell volume: 1772.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No