Information card for entry 4024494

Structure parameters

• Formula: C15 H16 N4 O2 S
• Calculated formula: C15.008 H16.016 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: 6.6668 ± 0.0008 Å
• b: 14.9641 ± 0.0017 Å
• c: 15.9727 ± 0.0018 Å
• α: 90°
• β: 95.186 ± 0.001°
• γ: 90°
• Cell volume: 1587 ± 0.3 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: 0.0482
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No