Information card for entry 7109564

Structure parameters

• Formula: C31 H36 B F4 N O2
• Calculated formula: C31 H36 B F4 N O2
• SMILES: [B](F)(F)(F)[F-].O(C(=O)[C@H]([C@@H]([NH+](Cc1ccccc1)[C@@H](C)c1ccccc1)/C=C/C)[C@@H](c1ccccc1)C=C)C
• Title of publication: Asymmetric syntheses of enantiopure C(5)-substituted transpentacins via diastereoselective Ireland-Claisen rearrangements
• Authors of publication: Stephen G. Davies; Ai M. Fletcher; Paul M. Roberts; James E. Thomson; Charlotte M. Zammit
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7037
• a: 9.33249 ± 0.0001 Å
• b: 15.31121 ± 0.00015 Å
• c: 20.0967 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2871.65 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No