Information card for entry 1573898

Structure parameters

• Chemical name: alphaGal-AAB-Me
• Formula: C17 H25 Br N2 O11
• Calculated formula: C17 H25 Br N2 O11
• SMILES: BrC1=C(Nc2ccc(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)cc2)C(=O)N(C1=O)C.O.O.O
• Title of publication: Stereoisomerism-dependent gelation and crystal structures of glycosylated <i>N</i>-methylbromomaleimide-based supramolecular hydrogels.
• Authors of publication: Yamashita, Kotoyo; Ito, Akitaka; Ishida, Masashi; Shintani, Yuki; Ikeda, Masato; Hadano, Shingo; Izumi, Masayuki; Ochi, Rika
• Journal of publication: Soft matter
• Year of publication: 2025
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2124 - 2132
• a: 12.8648 ± 0.0007 Å
• b: 4.7385 ± 0.0002 Å
• c: 18.137 ± 0.001 Å
• α: 90°
• β: 104.231 ± 0.005°
• γ: 90°
• Cell volume: 1071.7 ± 0.1 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No