Information card for entry 1553465

Structure parameters

• Chemical name: 8a
• Formula: C16 H16 B N3 O2
• Calculated formula: C16 H16 B N3 O2
• SMILES: B(c1ccccc1c1cn(Cc2ccccc2)nn1)(O)OC
• Title of publication: “Click-fluors”: triazole-linked saccharide sensors
• Authors of publication: Zhai, Wenlei; Chapin, Brette M.; Yoshizawa, Akina; Wang, Hui-Chen; Hodge, Stephen A.; James, Tony D.; Anslyn, Eric V.; Fossey, John S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 918
• a: 25.856 ± 0.0009 Å
• b: 5.37038 ± 0.00017 Å
• c: 21.5154 ± 0.0007 Å
• α: 90°
• β: 101.646 ± 0.003°
• γ: 90°
• Cell volume: 2926.05 ± 0.17 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No