Information card for entry 1506556

Structure parameters

• Formula: C15 H11 Cl O3
• Calculated formula: C15 H11 Cl O3
• SMILES: Clc1cc(ccc1)[C@@H]1OC(=O)[C@@H]1Oc1ccccc1.Clc1cc(ccc1)[C@H]1OC(=O)[C@H]1Oc1ccccc1
• Title of publication: Formation of disubstituted beta-lactones using bifunctional catalysis.
• Authors of publication: Calter, Michael A.; Tretyak, Olexandr A.; Flaschenriem, Christine
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1809 - 1812
• a: 7.8832 ± 0.0012 Å
• b: 17.578 ± 0.003 Å
• c: 9.3048 ± 0.0014 Å
• α: 90°
• β: 93.894 ± 0.002°
• γ: 90°
• Cell volume: 1286.4 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.2569
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No