Information card for entry 4105003

Structure parameters

• Formula: C26 H22 B N2 O6
• Calculated formula: C37 H34 B N O2
• SMILES: O1B(O[C@H]([C@@H]1c1ccccc1)c1ccccc1)c1c(CN2[C@H](CC[C@@H]2c2ccccc2)c2ccccc2)cccc1
• Title of publication: Pattern-Based Recognition for the Rapid Determination of Identity, Concentration, and Enantiomeric Excess of Subtly Different Threo Diols
• Authors of publication: Shagufta H. Shabbir; Leo A. Joyce; Gabriella M. da Cruz; Vincent M. Lynch; Steven Sorey; Eric V. Anslyn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13125 - 13131
• a: 9.9225 ± 0.0003 Å
• b: 16.8851 ± 0.0006 Å
• c: 17.1254 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2869.23 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No