Information card for entry 4023374

Structure parameters

• Formula: C19 H20 O4 S
• Calculated formula: C19 H20 O4 S
• SMILES: COc1ccc(cc1)C(=O)CC(C(=O)c1ccc(cc1)OC)SC
• Title of publication: A New Facile Approach to the Synthesis of 3-Methylthio-Substituted Furans, Pyrroles, Thiophenes, and Related Derivatives
• Authors of publication: Guodong Yin; Zihua Wang; Aihua Chen; Meng Gao; Anxin Wu; Yuanjiang Pan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3377 - 3383
• a: 8.9488 ± 0.0008 Å
• b: 28.804 ± 0.003 Å
• c: 7.4957 ± 0.0007 Å
• α: 90°
• β: 112.811 ± 0.001°
• γ: 90°
• Cell volume: 1781 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No