Information card for entry 4134395

Structure parameters

• Formula: C17 H36 B N O3
• Calculated formula: C17 H36 B N O3
• SMILES: O1C(C(O[B]21C[N+](C[C@@H]([C@H]1[C@@]2(CC1)C)C)(C)C)(C)C)(C)C.O1C(C(O[B]21C[N+](C[C@H]([C@@H]1[C@]2(CC1)C)C)(C)C)(C)C)(C)C.O.O
• Title of publication: Ring-Expansion Induced 1,2-Metalate Rearrangements: Highly Diastereoselective Synthesis of Cyclobutyl Boronic Esters.
• Authors of publication: Hari, Durga Prasad; Abell, Joseph C.; Fasano, Valerio; Aggarwal, Varinder K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5515 - 5520
• a: 9.2394 ± 0.0013 Å
• b: 16.054 ± 0.002 Å
• c: 13.4313 ± 0.0018 Å
• α: 90°
• β: 104.686 ± 0.009°
• γ: 90°
• Cell volume: 1927.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1097
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No