Information card for entry 7109567

Structure parameters

• Formula: C13 H18 B F4 N O2
• Calculated formula: C13 H18 B F4 N O2
• SMILES: [B](F)(F)(F)[F-].O(C(=O)[C@H]1[C@@H](c2ccccc2)CC[C@@H]1[NH3+])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: 5.515 ± 0.0002 Å
• b: 7.6423 ± 0.0003 Å
• c: 17.2563 ± 0.0006 Å
• α: 90°
• β: 90.531 ± 0.003°
• γ: 90°
• Cell volume: 727.27 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0004
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No