Information card for entry 7120633

Structure parameters

• Chemical name: D1574
• Formula: C15 H24 B N3 O5
• Calculated formula: C15 H24 B N3 O5
• SMILES: O1C(=O)C[N]2(CC(=O)O[B]12C(C1CCCCC1)/C=N/O)C.N#CC
• Title of publication: Borylated Oximes: Versatile Building Blocks for Organic Synthesis
• Authors of publication: Liew, Sean K.; Holownia, Aleksandra E.; Diaz, Diego B.; Cistrone, Philip A.; Dawson, Philip Edward; Yudin, Andrei K.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.8379 ± 0.0006 Å
• b: 14.0414 ± 0.0008 Å
• c: 12.8082 ± 0.0007 Å
• α: 90°
• β: 98.623 ± 0.003°
• γ: 90°
• Cell volume: 1749.3 ± 0.18 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No