Information card for entry 4034663

Structure parameters

• Formula: C10 H8 S3
• Calculated formula: C10 H8 S3
• SMILES: S1SC(=CC1=S)c1ccc(cc1)C
• Title of publication: Copper-Catalyzed Tandem Sulfuration/Annulation of Propargylamines with Sulfur via C-N Bond Cleavage.
• Authors of publication: Xu, Hong-Hui; Zhang, Xiao-Hong; Zhang, Xing-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7894 - 7900
• a: 7.3636 ± 0.0008 Å
• b: 8.0204 ± 0.0009 Å
• c: 18.386 ± 0.002 Å
• α: 90.452 ± 0.002°
• β: 94.406 ± 0.002°
• γ: 105.314 ± 0.002°
• Cell volume: 1043.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No