Information card for entry 4034716

Structure parameters

• Formula: C18 H16 Br2 N2 O2
• Calculated formula: C18 H16 Br2 N2 O2
• SMILES: Brc1cc(NC(=O)[C@H]2CCCN2C(=O)c2cccc(Br)c2)ccc1
• Title of publication: Proline-Based Boronic Acid Receptors for Chiral Recognition of Glucose.
• Authors of publication: Guo, Lin-E; Hong, Yuan; Zhang, Shu-Ying; Zhang, Miao; Yan, Xiao-Sheng; Cao, Jin-Lian; Li, Zhao; James, Tony D.; Jiang, Yun-Bao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15128 - 15135
• a: 6.9849 ± 0.0002 Å
• b: 13.9288 ± 0.0004 Å
• c: 18.099 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1760.87 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No