Information card for entry 2015380

Structure parameters

• Common name: Compound IV
• Chemical name: (2<i>Z</i>)-2-buten-2-yl-6-isobutyl-1,3,6,2-dioxazaborocane
• Formula: C27 H30 B N O2
• Calculated formula: C27 H30 B N O2
• SMILES: [B]12([N](C[C@H](O1)c1ccccc1)(C[C@H](O2)c1ccccc1)Cc1ccccc1)/C(=C\C)C
• 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: 9.8152 ± 0.0004 Å
• b: 22.6374 ± 0.0009 Å
• c: 10.0469 ± 0.0004 Å
• α: 90°
• β: 90.449 ± 0.002°
• γ: 90°
• Cell volume: 2232.26 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No