Information card for entry 1566047

Structure parameters

• Formula: C14 H20 O3 S
• Calculated formula: C14 H20 O3 S
• SMILES: S(c1c([C@@H](O)C[C@@H]2OC[C@H](OC2)C)cccc1)C.S(c1c([C@H](O)C[C@H]2OC[C@@H](OC2)C)cccc1)C
• Title of publication: Diverse saturated heterocycles from a hydroacylation/conjugate addition cascade
• Authors of publication: Iwumene, Ndidi U. N.; Moseley, Daniel. F.; Pullin, Robert D. C.; Willis, Michael C.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1504 - 1511
• a: 12.2921 ± 0.0005 Å
• b: 7.393 ± 0.0003 Å
• c: 15.8524 ± 0.0005 Å
• α: 90°
• β: 103.199 ± 0.004°
• γ: 90°
• Cell volume: 1402.54 ± 0.09 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0548
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No