Information card for entry 1555426

Structure parameters

• Formula: C13 H15 B F N O5
• Calculated formula: C13.001 H15.001 B F N O5
• SMILES: [B]12(C(CO)c3ccc(F)cc3)[N](CC(=O)O1)(CC(=O)O2)C
• Title of publication: Access to Cyclic Amino Boronates via Rhodium-Catalyzed Functionalization of Alkyl MIDA Boronates.
• Authors of publication: St Denis, Jeffrey D.; Lee, C. Frank; Yudin, Andrei K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5764 - 5767
• a: 13.4038 ± 0.0013 Å
• b: 9.8242 ± 0.0009 Å
• c: 11.011 ± 0.0011 Å
• α: 90°
• β: 110.376 ± 0.002°
• γ: 90°
• Cell volume: 1359.2 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No