Information card for entry 4024502

Structure parameters

• Formula: C30 H31 Cl2 N7 O3 S
• Calculated formula: C30 H31 Cl2 N7 O3 S
• SMILES: [C@@H]1(C(=C(C([C@@H]([C@]21C(=O)NC(=O)S2)c1ccc(cc1)Cl)(C#N)C#N)N)C#N)c1ccc(cc1)Cl.CCNCC.CN(C=O)C.[C@H]1(C(=C(C([C@H]([C@@]21C(=O)NC(=O)S2)c1ccc(cc1)Cl)(C#N)C#N)N)C#N)c1ccc(cc1)Cl.CCNCC.CN(C=O)C
• Title of publication: Synthesis of Dihydrothiophenes or Spirocyclic Compounds by Domino Reactions of 1,3-Thiazolidinedione
• Authors of publication: Jing Sun; Li-Li Zhang; Er-Yan Xia; Chao-Guo Yan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3398 - 3401
• a: 23.222 ± 0.016 Å
• b: 13.94 ± 0.01 Å
• c: 21.503 ± 0.015 Å
• α: 90°
• β: 111.936 ± 0.009°
• γ: 90°
• Cell volume: 6457 ± 8 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: 0.0766
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No