Information card for entry 7240067

Structure parameters

• Chemical name: 5,7-di-tert-butyl-4',6'-dihydroxy-3-(morpholino-4-ium)-3H-spiro[benzo[d][1,2]oxaborole-2,2'-[1,3,5,2,4,6]trioxatriborinan]-2-uide
• Formula: C19 H32 B3 N O7
• Calculated formula: C19 H32 B3 N O7
• 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: 11.314 ± 0.007 Å
• b: 11.98 ± 0.008 Å
• c: 17.961 ± 0.01 Å
• α: 72.586 ± 0.009°
• β: 79.494 ± 0.013°
• γ: 72.755 ± 0.019°
• Cell volume: 2207 ± 2 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: 0.1549
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No