Information card for entry 2015379

Structure parameters

• Common name: Compound III
• Chemical name: (2Z)-6-benzyl-2-buten-2-yl-1,3,6,2-dioxazaborocane
• Formula: C24 H32 B N O2
• Calculated formula: C24 H32 B N O2
• SMILES: O1[C@@H](C[N]2(C[C@H](O[B]12C(=CC)C)c1ccccc1)CC(C)C)c1ccccc1
• Title of publication: Three chiral vinyldioxazaborocanes
• Authors of publication: Olmstead, Marilyn M.; Fettinger, James C.; Gamsey, Soya; Clary, Jacob W.; Singaram, Bakthan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o333 - o335
• a: 10.5916 ± 0.0014 Å
• b: 11.3683 ± 0.0015 Å
• c: 17.747 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No