Information card for entry 4123075

Structure parameters

• Formula: C28 H25 B Br Cl N2 O5
• Calculated formula: C28 H25 B Br Cl N2 O5
• SMILES: Brc1c(C(=O)N(/C=C(\c2ccc(cc2)C)[B]23OC(=O)C[N]3(CC(=O)O2)C)Cc2c(Cl)cccc2)cccc1
• Title of publication: Boron-Containing Enamine and Enamide Linchpins in the Synthesis of Nitrogen Heterocycles.
• Authors of publication: St Denis, Jeffrey D.; Zajdlik, Adam; Tan, Joanne; Trinchera, Piera; Lee, C. Frank; He, Zhi; Adachi, Shinya; Yudin, Andrei K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141205135107007
• a: 7.1823 ± 0.0007 Å
• b: 16.881 ± 0.002 Å
• c: 22.071 ± 0.002 Å
• α: 90°
• β: 96.064 ± 0.006°
• γ: 90°
• Cell volume: 2661 ± 0.5 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 7
• 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: 0.1058
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No