Information card for entry 4116281

Structure parameters

• Formula: C12 H22 O2
• Calculated formula: C12 H22 O2
• SMILES: O[C@@H]1[C@H](C=C[C@H]([C@H]1CCCC)C)CO.O[C@H]1[C@@H](C=C[C@@H]([C@@H]1CCCC)C)CO
• 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: 12.859 ± 0.001 Å
• b: 4.999 ± 0.004 Å
• c: 19.429 ± 0.005 Å
• α: 90°
• β: 104.12 ± 0.03°
• γ: 90°
• Cell volume: 1211.2 ± 1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No