Information card for entry 7155807

Structure parameters

• Chemical name: acetyl diazaborine
• Formula: C18 H16 B2 N4 O3
• Calculated formula: C18 H16 B2 N4 O3
• SMILES: O1[B@@]23[O]=C(N4N=Cc5c(cccc5)[B@@]14[O]=C(N2N=Cc1c3cccc1)C)C.O1[B@]23[O]=C(N4N=Cc5c(cccc5)[B@]14[O]=C(N2N=Cc1c3cccc1)C)C
• Title of publication: Formation of hydrazones and stabilized boron-nitrogen heterocycles in aqueous solution from carbohydrazides and ortho-formylphenylboronic acids
• Authors of publication: Gu, Han; Chio, Tak Ian; Lei, Zhen; Staples, Richard J.; Hirschi, Jennifer S.; Bane, Susan
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.3575 ± 0.0001 Å
• b: 8.0557 ± 0.0001 Å
• c: 15.1438 ± 0.0002 Å
• α: 95.913 ± 0.001°
• β: 94.559 ± 0.001°
• γ: 110.014 ± 0.001°
• Cell volume: 832.53 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No