Information card for entry 7155783

Structure parameters

• Chemical name: 2e-BPh4
• Formula: C42 H46 B N O2
• Calculated formula: C42 H46 B N O2
• SMILES: O(C(=O)[C@H]1[N+]([C@H]2c3ccccc3CC2)(C)CC1)C(C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.1389 ± 0.0013 Å
• b: 10.283 ± 0.0013 Å
• c: 19.617 ± 0.003 Å
• α: 79.125 ± 0.006°
• β: 89.681 ± 0.006°
• γ: 62.353 ± 0.004°
• Cell volume: 1771.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No