Information card for entry 4104515

Structure parameters

• Formula: C18 H25 Cl2 N O8 S
• Calculated formula: C18 H25 Cl2 N O8 S
• SMILES: Cl[C@H]([C@H](O)[C@@H](OS(=O)(=O)c1ccc(N(=O)=O)cc1)C(=O)OC)[C@@H](Cl)CCCCCC.Cl[C@@H]([C@@H](O)[C@H](OS(=O)(=O)c1ccc(N(=O)=O)cc1)C(=O)OC)[C@H](Cl)CCCCCC
• Title of publication: Relative Stereochemistry Determination and Synthesis of the Major Chlorosulfolipid from Ochromonas danica
• Authors of publication: D. Karl Bedke; Grant M. Shibuya; Alban Pereira; William H. Gerwick; Thomas H. Haines; Christopher D. Vanderwal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7570 - 7572
• a: 22.1783 ± 0.0014 Å
• b: 9.4339 ± 0.0006 Å
• c: 10.8391 ± 0.0007 Å
• α: 90°
• β: 98.663 ± 0.001°
• γ: 90°
• Cell volume: 2242 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No