Information card for entry 1517900

Structure parameters

• Formula: C28 H24 Br Cl O6
• Calculated formula: C28 H24 Br Cl O6
• SMILES: Brc1ccc(C(=O)O[C@@H]([C@@]2(COC(=O)C2)C(=O)OC(C)(C)c2ccccc2)c2ccc(Cl)cc2)cc1
• Title of publication: Straightforward Enantioselective Access to γ-Butyrolactones Bearing an All-Carbon β-Quaternary Stereocenter.
• Authors of publication: Meninno, Sara; Fuoco, Tiziana; Tedesco, Consiglia; Lattanzi, Alessandra
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4746 - 4749
• a: 14.053 ± 0.002 Å
• b: 6.2308 ± 0.0009 Å
• c: 14.438 ± 0.002 Å
• α: 90°
• β: 95.626 ± 0.003°
• γ: 90°
• Cell volume: 1258.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No