Information card for entry 4117571

Structure parameters

• Formula: C15 H16 N2 O S
• Calculated formula: C15 H16 N2 O S
• SMILES: c1ccccc1/N=C(\c1ccccc1)N=S(C)(C)=O
• Title of publication: Copper-Catalyzed Aerobic [3+2]-Annulation of N-Alkenyl Amidines
• Authors of publication: Yi-Feng Wang; Xu Zhu; Shunsuke Chiba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3679 - 3682
• a: 25.0228 ± 0.0014 Å
• b: 8.3677 ± 0.0004 Å
• c: 6.5763 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1376.97 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No