Information card for entry 2204127

Structure parameters

• Chemical name: 4-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]phenylmethyl}-6,6- pentamethylene-2-phenyl-1,3-dioxa-4-aza-2-boracyclohexane
• Formula: C27 H31 B N2 O4
• Calculated formula: C27 H31 B N2 O4
• SMILES: B1(ON(C(c2c(cnc(c2O)C)CO)c2ccccc2)CC2(O1)CCCCC2)c1ccccc1
• Title of publication: Phenylboronate of an <i>N</i>-hydroxy-<i>N</i>-(2-hydroxyalkyl)pyridoxamine
• Authors of publication: Kliegel, Wolfgang; Barakat, Mohamed; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1589 - o1592
• a: 11.384 ± 0.0012 Å
• b: 21.504 ± 0.002 Å
• c: 10.1728 ± 0.0011 Å
• α: 90°
• β: 103.437 ± 0.003°
• γ: 90°
• Cell volume: 2422.1 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes