Information card for entry 1506210

Structure parameters

• Formula: C14 H17 Cl O3 S
• Calculated formula: C14 H17 Cl O3 S
• SMILES: O1C(=O)[C@@](C[C@@H]1C)(Sc1ccccc1)C[C@H](O)CCl
• Title of publication: Advances in Lewis acid controlled carbon-carbon bond-forming reactions enable a concise and convergent total synthesis of bullatacin.
• Authors of publication: Zhao, Hongda; Gorman, Jeffrey S. T.; Pagenkopf, Brian L.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4379 - 4382
• a: 6.8719 ± 0.0002 Å
• b: 8.3968 ± 0.0002 Å
• c: 12.8819 ± 0.0004 Å
• α: 90°
• β: 98.659 ± 0.002°
• γ: 90°
• Cell volume: 734.84 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No