Information card for entry 4024500

Structure parameters

• Formula: C18 H22 N4 O2 S
• Calculated formula: C18 H22 N4 O2 S
• SMILES: CCN(CC)C(=O)NC(=O)[C@H]1[C@@H](C(=C(N)S1)C#N)c1ccc(cc1)C.CCN(CC)C(=O)NC(=O)[C@@H]1[C@H](C(=C(N)S1)C#N)c1ccc(cc1)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: 6.0718 ± 0.0007 Å
• b: 27.435 ± 0.003 Å
• c: 11.4981 ± 0.0014 Å
• α: 90°
• β: 94.341 ± 0.002°
• γ: 90°
• Cell volume: 1909.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No