Information card for entry 4116282

Structure parameters

• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: O[C@@H]1[C@H](CC=C[C@H]1CCO)c1ccccc1.O[C@H]1[C@@H](CC=C[C@@H]1CCO)c1ccccc1
• Title of publication: Alkenylboronate Tethered Intramolecular Diels-Alder Reactions
• Authors of publication: Robert A. Batey; Avinash N. Thadani; Alan J. Lough
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 450 - 451
• a: 11.267 ± 0.001 Å
• b: 5.48 ± 0.001 Å
• c: 19.522 ± 0.001 Å
• α: 90°
• β: 94.15 ± 0.03°
• γ: 90°
• Cell volume: 1202.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No