Information card for entry 1556061

Structure parameters

• Formula: C21 H18 Br2 O5
• Calculated formula: C21 H18 Br2 O5
• SMILES: Brc1ccc([C@H]2[C@]([C@@H]2C(=O)C(=O)OC)(C(=O)OC)Cc2ccc(Br)cc2)cc1
• Title of publication: Enantio- and Diastereoselective Cyclopropanation of β,γ-Unsaturated α-Ketoester by a Chiral Phosphate/Indium(III) Complex.
• Authors of publication: Zhong, Xingren; Lv, Jian; Luo, Sanzhong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3331 - 3334
• a: 10.1616 ± 0.0019 Å
• b: 8.0804 ± 0.0016 Å
• c: 12.874 ± 0.002 Å
• α: 90°
• β: 98.272 ± 0.004°
• γ: 90°
• Cell volume: 1046.1 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0284
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No