Information card for entry 1520315

Structure parameters

• Formula: C12 H20 B F2 N O4
• Calculated formula: C12 H20 B F2 N O4
• SMILES: F[B]1(F)O[C@](C(=O)C)([C@@H](CC)C)C(=[O]1)N1CCOCC1.F[B]1(F)O[C@@](C(=O)C)([C@H](CC)C)C(=[O]1)N1CCOCC1
• 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: 16.8311 ± 0.0007 Å
• b: 9.1985 ± 0.0003 Å
• c: 18.0999 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.24 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No