Information card for entry 7113636

Structure parameters

• Formula: C51 H81 O9 Pr
• Calculated formula: C51 H81 O9 Pr
• SMILES: [Pr]1234(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)(OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C)([O]=C(C=C(O3)C(C)(C)C)C(C)(C)C)[OH][C@H]([C@H]([OH]4)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Mechanistic insight into the lanthanide (III) salt catalysed monoacylation of symmetrical diols from structural models
• Authors of publication: Clarke, Paul A.; Arnold, Polly L.; Smith, Martin A.; Natrajan, Louise S.; Wilson, Claire; Chan, Chuen
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2588 - 2589
• a: 10.576 ± 0.003 Å
• b: 12.662 ± 0.004 Å
• c: 20.988 ± 0.006 Å
• α: 79.191 ± 0.007°
• β: 81.482 ± 0.006°
• γ: 81.016 ± 0.005°
• Cell volume: 2706.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104852
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No