Information card for entry 4026401

Structure parameters

• Formula: C11 H11 Cl O3
• Calculated formula: C11 H11 Cl O3
• SMILES: Cl[C@@H]1C(=O)O[C@@H]([C@@H]1O)Cc1ccccc1.Cl[C@H]1C(=O)O[C@H]([C@H]1O)Cc1ccccc1
• Title of publication: Highly Stereocontrolled and Regiocontrolled Syntheses of 2,3,4-Trisubstituted Alkanoates and Lactones
• Authors of publication: Christopher P. Hencken; Douglas T. Genna; Maxime A. Siegler; Gary H. Posner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5149 - 5155
• a: 7.8322 ± 0.0002 Å
• b: 11.278 ± 0.0003 Å
• c: 11.6378 ± 0.0003 Å
• α: 90°
• β: 98.353 ± 0.002°
• γ: 90°
• Cell volume: 1017.08 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No