Information card for entry 7160683

Structure parameters

• Formula: C15 H21 B N2 O6.17 S
• Calculated formula: C15 H21 B N2 O6.1667 S
• Title of publication: Amino-acid derived benzazaboroles: structure and function of a new chemotype.
• Authors of publication: O'Brien, Cyril J; Ospanow, Elisa; Reznikov, Karin; Soleimani, Ebrahim; Lanteigne, Martin; Tanner, Carol A.; Haltli, Bradley A.; Dmitrienko, Gary I.; Robertson, Katherine N.; Jakeman, David L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 7786 - 7792
• a: 21.023 ± 0.0012 Å
• b: 21.023 ± 0.0012 Å
• c: 6.7207 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2572.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No