Information card for entry 7155784

Structure parameters

• Chemical name: 2a-BPh4
• Formula: C41 H46 B N O2
• Calculated formula: C41 H46 B N O2
• SMILES: c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[C@H](C)[N+]1(C)CC[C@H]1C(=O)OC(C)(C)C
• Title of publication: Structural and mechanistic studies of the base-induced Sommelet–Hauser rearrangement of N-α-branched benzylic azetidine-2-carboxylic acid-derived ammonium salts
• Authors of publication: Tayama, Eiji; Watanabe, Kazutoshi; Sotome, Sho
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 13.4025 ± 0.001 Å
• b: 15.8388 ± 0.0012 Å
• c: 16.5989 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3523.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No