Information card for entry 4024495

Structure parameters

• Formula: C16 H18 N4 O2 S
• Calculated formula: C16 H18 N4 O2 S
• 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: 6.7152 ± 0.0011 Å
• b: 14.552 ± 0.002 Å
• c: 17.336 ± 0.003 Å
• α: 90°
• β: 96.071 ± 0.002°
• γ: 90°
• Cell volume: 1684.5 ± 0.5 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: 0.0534
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No