Information card for entry 4024902

Structure parameters

• Formula: C24 H22 N2 O S2
• Calculated formula: C24 H22 N2 O S2
• SMILES: COc1ccc(cc1)N1C(=S=C(C1=S)c1ccccc1)N(C)Cc1ccccc1
• 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: 18.879 ± 0.0011 Å
• b: 24.9139 ± 0.0015 Å
• c: 9.4495 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4444.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No