Information card for entry 4024498

Structure parameters

• Formula: C17 H17 F N4 O3 S
• Calculated formula: C17 H17 F N4 O3 S
• SMILES: S1C(=C([C@@H]([C@H]1C(=O)NC(=O)N1CCOCC1)c1ccc(F)cc1)C#N)N.S1C(=C([C@H]([C@@H]1C(=O)NC(=O)N1CCOCC1)c1ccc(F)cc1)C#N)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: 6.7158 ± 0.001 Å
• b: 11.9402 ± 0.0017 Å
• c: 13.3729 ± 0.0019 Å
• α: 98.031 ± 0.002°
• β: 95.781 ± 0.002°
• γ: 99.664 ± 0.002°
• Cell volume: 1038.3 ± 0.3 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: 0.0479
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No