Information card for entry 1520311

Structure parameters

• Formula: C12 H18 B F2 N O4
• Calculated formula: C12 H18 B F2 N O4
• SMILES: [B]1(O[C@]([C@H](C=C)C)(C(=O)C)C(N2CCOCC2)=[O]1)(F)F.[B]1(O[C@@]([C@@H](C=C)C)(C(=O)C)C(N2CCOCC2)=[O]1)(F)F
• 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: 11.3963 ± 0.0005 Å
• b: 11.7254 ± 0.0005 Å
• c: 12.5468 ± 0.0006 Å
• α: 74.986 ± 0.004°
• β: 64.116 ± 0.003°
• γ: 64.237 ± 0.003°
• Cell volume: 1353.47 ± 0.11 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: 0.0427
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No