Information card for entry 1553466

Structure parameters

• Chemical name: 13a
• Formula: C24 H24 B N3 O4
• Calculated formula: C24 H24 B N3 O4
• SMILES: o1c2cc(c3nnn(c3)Cc3ccccc3B3OC(C(O3)(C)C)(C)C)ccc2ccc1=O
• 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: 7.1065 ± 0.0004 Å
• b: 9.0913 ± 0.0006 Å
• c: 17.685 ± 0.0011 Å
• α: 81.994 ± 0.005°
• β: 84.409 ± 0.005°
• γ: 68.79 ± 0.006°
• Cell volume: 1053.43 ± 0.12 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No