Information card for entry 4031102

Structure parameters

• Formula: C18 H15 N O3 S
• Calculated formula: C18 H15 N O3 S
• SMILES: S1C[C@@H](O)[C@]2([C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1.S1C[C@H](O)[C@@]2([C@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1
• Title of publication: Diastereoselective Synthesis of Biheterocyclic Tetrahydrothiophene Derivatives via Base-Catalyzed Cascade Michael-Aldol [3 + 2] Annulation of 1,4-Dithiane-2,5-diol with Maleimides.
• Authors of publication: Zhong, Yuan; Ma, Shixiong; Li, Bai; Jiang, Xianxing; Wang, Rui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6870 - 6874
• a: 12.7684 ± 0.0012 Å
• b: 5.9698 ± 0.0004 Å
• c: 20.444 ± 0.003 Å
• α: 90°
• β: 100.819 ± 0.011°
• γ: 90°
• Cell volume: 1530.6 ± 0.3 ų
• Cell temperature: 291.89 ± 0.1 K
• Ambient diffraction temperature: 291.89 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No