Information card for entry 4101441

Structure parameters

• Formula: C18 H21 Br O3
• Calculated formula: C18 H21 Br O3
• SMILES: Brc1ccc(C(=O)OC[C@]2(CC(=COC2)C)CC(=C)C)cc1
• Title of publication: Enantioselective synthesis of cyclic enol ethers and all-carbon quaternary stereogenic centers through catalytic asymmetric ring-closing metathesis.
• Authors of publication: Lee, Ai-Lan; Malcolmson, Steven J; Puglisi, Alessandra; Schrock, Richard R; Hoveyda, Amir H
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 5153 - 5157
• a: 18.56 ± 0.004 Å
• b: 5.8676 ± 0.0011 Å
• c: 15.887 ± 0.003 Å
• α: 90°
• β: 98.155 ± 0.004°
• γ: 90°
• Cell volume: 1712.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No