Information card for entry 1520316

Structure parameters

• Common name: JR2136
• Formula: C12 H18 B Br2 F2 N O4
• Calculated formula: C12 H18 B Br2 F2 N O4
• SMILES: CC(=O)[C@]1([C@H]([C@@H](CBr)Br)C)C(N2CCOCC2)=[O][B](O1)(F)F.CC(=O)[C@@]1([C@@H]([C@H](CBr)Br)C)C(N2CCOCC2)=[O][B](O1)(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: 10.3517 ± 0.0006 Å
• b: 15.7916 ± 0.0011 Å
• c: 9.5485 ± 0.0006 Å
• α: 90°
• β: 99.476 ± 0.002°
• γ: 90°
• Cell volume: 1539.59 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No