Information card for entry 1520317

Structure parameters

• Formula: C8 H11 Br O4
• Calculated formula: C8 H11 Br O4
• SMILES: CC(=O)[C@@]1([C@H]([C@@H](CBr)OC1=O)C)O.CC(=O)[C@]1([C@@H]([C@H](CBr)OC1=O)C)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: 8.8688 ± 0.0004 Å
• b: 18.0772 ± 0.0008 Å
• c: 6.0396 ± 0.0003 Å
• α: 90°
• β: 94.753 ± 0.003°
• γ: 90°
• Cell volume: 964.96 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No