Information card for entry 4036249

Structure parameters

• Formula: C16 H20 O4 S
• Calculated formula: C16 H20 O4 S
• SMILES: C1[C@@]2(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)C(=CCC2)S1)C=C.C1[C@]2(C(=O)O[C@H]3CCCC[C@@H]3OC(=O)C(=CCC2)S1)C=C
• Title of publication: Toward the Synthesis of Nuphar Sesquiterpene Thioalkaloids: Stereodivergent Rhodium-Catalyzed Synthesis of the Thiolane Subunit.
• Authors of publication: Lu, Ping; Herrmann, Aaron T.; Zakarian, Armen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7581 - 7589
• a: 6.7849 ± 0.0004 Å
• b: 8.4596 ± 0.0005 Å
• c: 13.1987 ± 0.0008 Å
• α: 104.958 ± 0.002°
• β: 99.8443 ± 0.0019°
• γ: 92.014 ± 0.002°
• Cell volume: 718.62 ± 0.07 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No