Information card for entry 7052996

Structure parameters

• Chemical name: (Benzene-1,2-diolato)(methanolato)(2-(morpholinomethyl)phenyl)boron methanol solvate
• Formula: C19 H26 B N O5
• Calculated formula: C19 H26 B N O5
• SMILES: O1c2c(O[B]1(OC)c1ccccc1C[NH+]1CCOCC1)cccc2.CO
• Title of publication: Lewis acidity and sugar receptor activity of 3-amino-substituted benzoxaboroles and their ortho-aminomethylphenylboronic acid analogues
• Authors of publication: Adamczyk-Woźniak, Agnieszka; Borys, Krzysztof M.; Madura, Izabela D.; Pawełko, Alicja; Tomecka, Ewelina; Żukowski, Kamil
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 188
• a: 13.1083 ± 0.0003 Å
• b: 9.45522 ± 0.00019 Å
• c: 15.1358 ± 0.0004 Å
• α: 90°
• β: 99.016 ± 0.002°
• γ: 90°
• Cell volume: 1852.78 ± 0.08 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No