Information card for entry 1577244

Structure parameters

• Formula: C58.18 H95.26 O9.45
• Calculated formula: C58.164 H95.246 O9.459
• Title of publication: Stereoselective, Borane-catalysed Synthesis of syn-β-Hydroxyketones from α,β-Unsaturated Ketones
• Authors of publication: Macleod, Julie; Nimmo, Alastair; Cockcroft, Joseph; Dominguez-Molano, Paula; Nichol, Gary Stephen; Thomas, Stephen P.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 18.72992 ± 0.00014 Å
• b: 7.65685 ± 0.00004 Å
• c: 20.61406 ± 0.00015 Å
• α: 90°
• β: 116.171 ± 0.0009°
• γ: 90°
• Cell volume: 2653.22 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No