Information card for entry 4024357

Structure parameters

• Formula: C12 H16 Cl2 O3 S
• Calculated formula: C12 H16 Cl2 O3 S
• SMILES: S(=O)(=O)(O[C@@H]([C@H](Cl)[C@H](Cl)C)C)c1ccc(cc1)C.S(=O)(=O)(O[C@H]([C@@H](Cl)[C@@H](Cl)C)C)c1ccc(cc1)C
• Title of publication: Synthesis and Characterization of All Four Diastereomers of 3,4-Dichloro-2-pentanol, Motifs Relevant to the Chlorosulfolipids
• Authors of publication: Jacob S. Kanady; John D. Nguyen; Joseph W. Ziller; Christopher D. Vanderwal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2175 - 2178
• a: 24.687 ± 0.003 Å
• b: 7.2684 ± 0.0008 Å
• c: 16.2726 ± 0.0017 Å
• α: 90°
• β: 98.9548 ± 0.0019°
• γ: 90°
• Cell volume: 2884.2 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No