Information card for entry 4036669

Structure parameters

• Formula: C18 H12 Cl N O3 S
• Calculated formula: C18 H12 Cl N O3 S
• SMILES: s1c(c(c(c1c1ccccc1)N(=O)=O)Cc1ccc(cc1)Cl)C=O
• Title of publication: Domino Synthesis of Tetrasubstituted Thiophenes from 1,3-Enynes with Mercaptoacetaldehyde.
• Authors of publication: Bharathiraja, Ganesan; Sathishkannan, Gopal; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2670 - 2674
• a: 18.0157 ± 0.0006 Å
• b: 24.8696 ± 0.0008 Å
• c: 7.5007 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3360.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No