Information card for entry 1520312

Structure parameters

• Common name: JR2102A3
• 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: 12.1721 ± 0.0008 Å
• b: 49.556 ± 0.003 Å
• c: 8.341 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5031.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No