Information card for entry 4036709

Structure parameters

• Formula: C32 H25 N O S
• Calculated formula: C32 H25 N O S
• SMILES: S1/C(=N\c2ccccc2)C(=C(/C1=C/c1ccccc1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• Title of publication: p-TSA/Base-Promoted Propargylation/Cyclization of β-Ketothioamides for the Regioselective Synthesis of Highly Substituted (Hydro)thiophenes.
• Authors of publication: Nandi, Ganesh Chandra; Singh, Maya Shankar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 5824 - 5836
• a: 10.082 ± 0.013 Å
• b: 10.799 ± 0.015 Å
• c: 13.267 ± 0.017 Å
• α: 105.568 ± 0.016°
• β: 93.489 ± 0.01°
• γ: 111.33 ± 0.02°
• Cell volume: 1276 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.581
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No