Information card for entry 4104035

Structure parameters

• Formula: C24 H25 Br O3
• Calculated formula: C24 H25 Br O3
• SMILES: Brc1ccc2OC=C(OC(=O)C(C)(C)C)[C@](c2c1)(C/C=C/c1ccccc1)C
• Title of publication: Gold(I)-Catalyzed Enantioselective Synthesis of Benzopyrans via Rearrangement of Allylic Oxonium Intermediates
• Authors of publication: Minoru Uemura; Iain D. G. Watson; Mikimoto Katsukawa; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3464 - 3465
• a: 6.5984 ± 0.0011 Å
• b: 12.125 ± 0.002 Å
• c: 26.515 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No