Information card for entry 1520310

Structure parameters

• Formula: C13 H20 B F2 N O3
• Calculated formula: C13 H20 B F2 N O3
• SMILES: F[B]1(F)O[C@@]([C@@H](C=C)C)(C(=O)C)C(=[O]1)N1CCCCC1.F[B]1(F)O[C@]([C@H](C=C)C)(C(=O)C)C(=[O]1)N1CCCCC1
• Title of publication: α-Crotyl-α-difluoroboranyloxy-amides: Structure and Reactivity of Isolable Intermediates in Stereospecific α-Ketol Rearrangements.
• Authors of publication: Roßbach, Jan; Harms, Klaus; Koert, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3122 - 3125
• a: 10.6399 ± 0.0007 Å
• b: 11.8723 ± 0.0007 Å
• c: 11.9174 ± 0.0007 Å
• α: 90°
• β: 107.028 ± 0.002°
• γ: 90°
• Cell volume: 1439.41 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No