Information card for entry 7222455

Structure parameters

• Formula: C13 H9 N3 O3 S2
• Calculated formula: C13 H9 N3 O3 S2
• SMILES: Nc1c(c(sc1C(=O)c1ccc(cc1)N(=O)=O)SC)C#N
• Title of publication: Highly mild approach towards synthesis of tetrasubstituted thiophenes by an organic salt afforded by cyclic thioureas and ketene dithioacetals
• Authors of publication: Alizadeh, Abdolali; Vahabi, Amir Hossein; Bazgir, Ayoob; Khavasi, Hamid Reza; Zhu, Zhe; Ng, Seik Weng
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 103
• Pages of publication: 85028
• a: 18.882 ± 0.002 Å
• b: 3.9209 ± 0.0005 Å
• c: 20.007 ± 0.002 Å
• α: 90°
• β: 107.813 ± 0.013°
• γ: 90°
• Cell volume: 1410.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No