Information card for entry 4105254

Structure parameters

• Formula: C6 H11 Cl3 O2
• Calculated formula: C6 H11 Cl3 O2
• SMILES: Cl[C@H](CO)[C@@H](O)[C@H](Cl)[C@@H](Cl)C.Cl[C@@H](CO)[C@H](O)[C@@H](Cl)[C@H](Cl)C
• Title of publication: Conformational and Configurational Analysis in the Study and Synthesis of Chlorinated Natural Products
• Authors of publication: Christian Nilewski; Roger W. Geisser; Marc-Olivier Ebert; Erick M. Carreira
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15866 - 15876
• a: 12.7354 ± 0.0004 Å
• b: 8.1967 ± 0.0003 Å
• c: 10.1268 ± 0.0003 Å
• α: 90°
• β: 109.523 ± 0.002°
• γ: 90°
• Cell volume: 996.34 ± 0.06 ų
• Cell temperature: 223 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No