Information card for entry 1520308

Structure parameters

• Formula: C12 H20 B F2 N O3
• Calculated formula: C12 H20 B F2 N O3
• SMILES: C1([C@@](C(=O)C)([C@@H](C=C)C)O[B]([O]=1)(F)F)N(CC)CC.C1([C@](C(=O)C)([C@H](C=C)C)O[B]([O]=1)(F)F)N(CC)CC
• 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: 7.8638 ± 0.0003 Å
• b: 14.0418 ± 0.0005 Å
• c: 12.6427 ± 0.0005 Å
• α: 90°
• β: 91.6599 ± 0.0014°
• γ: 90°
• Cell volume: 1395.45 ± 0.09 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No