Information card for entry 4036772

Structure parameters

• Formula: C15 H20 O4 S
• Calculated formula: C15 H20 O4 S
• SMILES: S(=O)([C@@]1(O[C@@H]1CC)C(=O)OC(C)(C)C)c1ccccc1.S(=O)([C@]1(O[C@H]1CC)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Total Synthesis of (-)-Luminacin D.
• Authors of publication: Malassis, Julien; Bartlett, Nathan; Hands, Kane; Selby, Matthew D.; Linclau, Bruno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3818 - 3837
• a: 8.8263 ± 0.00017 Å
• b: 15.6858 ± 0.0003 Å
• c: 11.5156 ± 0.0002 Å
• α: 90°
• β: 106.331 ± 0.002°
• γ: 90°
• Cell volume: 1529.98 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No