Information card for entry 4105253

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
• 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: 8.0208 ± 0.0008 Å
• b: 6.0426 ± 0.0006 Å
• c: 9.7977 ± 0.001 Å
• α: 90°
• β: 95.619 ± 0.005°
• γ: 90°
• Cell volume: 472.58 ± 0.08 ų
• Cell temperature: 293 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: 0.0912
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No