Information card for entry 4116283

Structure parameters

• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: O[C@@H]1CC(CC2=CC[C@@H]([C@@H](O)[C@H]12)c1ccccc1)(C)C.O[C@H]1CC(CC2=CC[C@H]([C@H](O)[C@@H]12)c1ccccc1)(C)C
• 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: 10.079 ± 0.001 Å
• b: 11.954 ± 0.001 Å
• c: 13.802 ± 0.001 Å
• α: 70.43 ± 0.01°
• β: 80.85 ± 0.01°
• γ: 83.42 ± 0.01°
• Cell volume: 1543.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No