Information card for entry 4035668

Structure parameters

• Formula: C18 H13 N S2
• Calculated formula: C18 H13 N S2
• SMILES: s1nc2sc(cc2c1c1ccccc1)Cc1ccccc1
• Title of publication: Temperature-Controlled Thiation of α-Cyano-β-Alkynyl Carbonyl Derivatives for De Novo Synthesis of 2-Aminothiophenes and Thieno[2,3- c]isothiazoles.
• Authors of publication: Kao, Tzu-Ting; Peng, Bo-Kai; Liang, Min-Chieh; Lee, Chia-Jui; Chen, I-Chia; Shia, Kak-Shan; Wu, Yen-Ku
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14688 - 14697
• a: 8.4886 ± 0.0009 Å
• b: 8.9588 ± 0.001 Å
• c: 10.1158 ± 0.0011 Å
• α: 86.119 ± 0.003°
• β: 83.374 ± 0.002°
• γ: 71.079 ± 0.003°
• Cell volume: 722.48 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No