Information card for entry 1512594

Structure parameters

• Formula: C19 H20 Cl2 N2 O2 S
• Calculated formula: C19 H20 Cl2 N2 O2 S
• SMILES: c1ccccc1[C@@H]1CC(=O)N2[C@@H](CS[C@H](c3ccccc3)N12)O.C(Cl)Cl.c1ccccc1[C@H]1CC(=O)N2[C@H](CS[C@@H](c3ccccc3)N12)O.C(Cl)Cl
• Title of publication: Highly Diastereoselective DABCO-Catalyzed [3 + 3]-Cycloaddition of 1,4-Dithiane-2,5-diol with Azomethine Imines.
• Authors of publication: Fang, Xin; Li, Jun; Tao, Hai-Yan; Wang, Chun-Jiang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 5554 - 5557
• a: 14.185 ± 0.0013 Å
• b: 5.9527 ± 0.0006 Å
• c: 23.417 ± 0.002 Å
• α: 90°
• β: 98.608 ± 0.002°
• γ: 90°
• Cell volume: 1955 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0846
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No