Information card for entry 1520313

Structure parameters

• Formula: C10 H16 B F2 N O4
• Calculated formula: C10 H16 B F2 N O4
• SMILES: F[B]1(F)O[C@]([C@@H](C=C)C)(C(=O)C)C(=[O]1)N(OC)C.F[B]1(F)O[C@@]([C@H](C=C)C)(C(=O)C)C(=[O]1)N(OC)C
• 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: 7.0022 ± 0.0003 Å
• b: 7.7079 ± 0.0004 Å
• c: 12.3657 ± 0.0006 Å
• α: 83.232 ± 0.002°
• β: 83.476 ± 0.002°
• γ: 76.265 ± 0.002°
• Cell volume: 641.26 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No