Information card for entry 7113930

Structure parameters

• Formula: C17 H16 O2 S
• Calculated formula: C17 H16 O2 S
• Title of publication: An enantioselective cascade reaction between alpha,beta-unsaturated aldehydes and malonic half-thioesters: a rapid access to chiral delta-lactones
• Authors of publication: Qiao Ren; Shaofa Sun; Jiayao Huang; Wenjun Li; Minghu Wu; Haibing Guo; Jian Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6137
• a: 8.97 ± 0.0006 Å
• b: 6.0133 ± 0.0004 Å
• c: 28.3443 ± 0.0018 Å
• α: 90°
• β: 95.276 ± 0.002°
• γ: 90°
• Cell volume: 1522.39 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No