Information card for entry 7240065

Structure parameters

• Chemical name: 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: C11 H16 B3 N O7
• Calculated formula: C11 H16 B3 N O7
• SMILES: O1c2ccccc2C([NH+]2CCOCC2)[B]21OB(OB(O2)O)O
• 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: 8.43 ± 0.006 Å
• b: 17.184 ± 0.013 Å
• c: 9.073 ± 0.007 Å
• α: 90°
• β: 93.26 ± 0.04°
• γ: 90°
• Cell volume: 1312.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No