Information card for entry 4031103

Structure parameters

• Formula: C18 H15 N O3 S
• Calculated formula: C18 H15 N O3 S
• SMILES: S1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@]2([C@@H](O)C1)c1ccccc1.S1[C@H]2[C@](c3ccccc3)(C(=O)N(C2=O)c2ccccc2)[C@H](O)C1
• 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: 10.5067 ± 0.0008 Å
• b: 11.0853 ± 0.0008 Å
• c: 15.2577 ± 0.0011 Å
• α: 87.332 ± 0.006°
• β: 89.286 ± 0.006°
• γ: 62.328 ± 0.007°
• Cell volume: 1572 ± 0.2 ų
• Cell temperature: 294.58 ± 0.1 K
• Ambient diffraction temperature: 294.58 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No