Information card for entry 7240066

Structure parameters

• Chemical name: 3-(dibenzylammonio)-4',6'-dihydroxy-3H-spiro[benzo[d][1,2]oxaborole-2,2'-[1,3,5,2,4,6]trioxatriborinan]-2-uide
• Formula: C27 H34 B3 N O8
• Calculated formula: C27 H34 B3 N O8
• Title of publication: Concise synthesis of α-amino cyclic boronates via multicomponent coupling of salicylaldehydes, amines, and B2(OH)4
• Authors of publication: Ming, Wenbo; Liu, Xiaocui; Friedrich, Alexandra; Krebs, Johannes; Budiman, Yudha P.; Huang, Mingming; Marder, Todd B.
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 2184 - 2190
• a: 9.549 ± 0.005 Å
• b: 11.307 ± 0.002 Å
• c: 13.26 ± 0.003 Å
• α: 100.88 ± 0.03°
• β: 92.261 ± 0.011°
• γ: 105.79 ± 0.03°
• Cell volume: 1346.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No