Information card for entry 4024903

Structure parameters

• Formula: C26 H22 N3 O2 S2
• Calculated formula: C26 H22 N3 O2 S2
• Title of publication: Dissecting Competitive Mechanisms: Thionation vs. Cycloaddition in the Reaction of Thioisomünchnones with Isothiocyanates under Microwave Irradiation
• Authors of publication: David Cantillo; Martín Ávalos; Reyes Babiano; Pedro Cintas; José L. Jiménez; Mark E. Light; Juan C. Palacios
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7644 - 7650
• a: 9.5042 ± 0.0002 Å
• b: 10.2182 ± 0.0003 Å
• c: 12.0526 ± 0.0004 Å
• α: 91.851 ± 0.002°
• β: 102.12 ± 0.002°
• γ: 102.469 ± 0.002°
• Cell volume: 1113.71 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No