Information card for entry 4023653

Structure parameters

• Formula: C16 H17 Br O4
• Calculated formula: C16 H17 Br O4
• SMILES: Brc1ccc([C@H]2C(=C(O[C@@H]2C(=O)OCC)C)C(=O)C)cc1
• Title of publication: Highly Diastereoselective and Enantioselective Formal [4 + 1] Ylide Annulation for the Synthesis of Optically Active Dihydrofurans
• Authors of publication: Jun-Cheng Zheng; Chun-Yin Zhu; Xiu-Li Sun; Yong Tang; Li-Xin Dai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6909 - 6912
• a: 11.31 ± 0.002 Å
• b: 7.3489 ± 0.0013 Å
• c: 11.365 ± 0.002 Å
• α: 90°
• β: 118.156 ± 0.003°
• γ: 90°
• Cell volume: 832.8 ± 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: 0.1101
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2239
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No