Information card for entry 1505531

Structure parameters

• Formula: C17 H19 Br O4
• Calculated formula: C17 H19 Br O4
• SMILES: Brc1ccc([C@@H]2C[C@](O)([C@@H]3C(=O)[C@H]2CCC3)C(=O)OC)cc1
• Title of publication: Enantioselective formal [3+3] annulation for the direct construction of bicyclic skeletons with four stereogenic centers.
• Authors of publication: Cao, Chun-Li; Sun, Xiu-Li; Kang, Yan-Biao; Tang, Yong
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4151 - 4154
• a: 7.0918 ± 0.0013 Å
• b: 10.3796 ± 0.0019 Å
• c: 11.126 ± 0.002 Å
• α: 90°
• β: 98.132 ± 0.003°
• γ: 90°
• Cell volume: 810.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No