Information card for entry 4024499

Structure parameters

• Formula: C20 H17 Cl N4 O2 S
• Calculated formula: C20 H17 Cl N4 O2 S
• SMILES: S1[C@H](C(=O)NC(=O)NCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(=C1N)C#N.S1[C@@H](C(=O)NC(=O)NCc2ccccc2)[C@H](c2ccc(Cl)cc2)C(=C1N)C#N
• 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: 9.74 ± 0.005 Å
• b: 10.793 ± 0.01 Å
• c: 10.943 ± 0.006 Å
• α: 103.474 ± 0.008°
• β: 111.391 ± 0.006°
• γ: 96.195 ± 0.008°
• Cell volume: 1017.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.147
• Weighted residual factors for significantly intense reflections: 0.4769
• Weighted residual factors for all reflections included in the refinement: 0.486
• Goodness-of-fit parameter for all reflections included in the refinement: 2.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No