Information card for entry 1520318

Structure parameters

• Common name: JR21673
• Formula: C19 H23.6 B F2 N2 O5.3
• Calculated formula: C19 H23.603 B F2 N2 O5.3015
• SMILES: F[B]1(F)O[C@](C(=O)C)([C@@H]([C@@H]2ON=C(C2)c2ccccc2)C)C(=[O]1)N1CCOCC1.F[B]1(F)O[C@@](C(=O)C)([C@H]([C@H]2ON=C(C2)c2ccccc2)C)C(=[O]1)N1CCOCC1.O
• 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: 12.2584 ± 0.0005 Å
• b: 10.1061 ± 0.0004 Å
• c: 31.0115 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3841.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No