Information card for entry 4025431

Structure parameters

• Formula: C22 H21 Br O3
• Calculated formula: C22 H21 Br O3
• SMILES: Brc1ccc(C(=O)O[C@@H]([C@@H]2[C@@H](C(=O)c3ccccc3)CCC2)C=C)cc1.Brc1ccc(C(=O)O[C@H]([C@H]2[C@H](C(=O)c3ccccc3)CCC2)C=C)cc1
• Title of publication: A Copper(II)-Mediated Regioselective Cyclization-Acetoxylation of 6,8-Dien-1-ones for the Synthesis of Functionalized Cyclopentanes
• Authors of publication: Yazhou Wang; Haifeng Du
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3503 - 3506
• a: 10.29 ± 0.002 Å
• b: 11.499 ± 0.002 Å
• c: 18.124 ± 0.004 Å
• α: 96.42 ± 0.03°
• β: 100.91 ± 0.03°
• γ: 109.24 ± 0.03°
• Cell volume: 1952.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No