Information card for entry 4025163

Structure parameters

• Chemical name: Diethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-2,3,4,5,6,7- hexahydro-5-thieno[3,2-c]thiopyran-4,6-dicarboxylate
• Formula: C26 H27 Cl O6 S2
• Calculated formula: C26 H27 Cl O6 S2
• SMILES: Clc1ccc([C@H]2[C@@H](S(=O)(=O)[C@H](C3=C2S[C@H](C3)c2ccc(cc2)C)C(=O)OCC)C(=O)OCC)cc1.Clc1ccc([C@@H]2[C@H](S(=O)(=O)[C@@H](C3=C2S[C@@H](C3)c2ccc(cc2)C)C(=O)OCC)C(=O)OCC)cc1
• Title of publication: l-Proline-Catalyzed Three-Component Domino [3+2+1] Annulation for the Regio- and Diastereoselective Synthesis of Highly Substituted Thienothiopyrans Containing Three or Four Stereocenters
• Authors of publication: Sethuraman Indumathi; Subbu Perumal; J. Carlos Menéndez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 472 - 475
• a: 12.0572 ± 0.0005 Å
• b: 15.4093 ± 0.0006 Å
• c: 15.1911 ± 0.0006 Å
• α: 90°
• β: 113.1 ± 0.002°
• γ: 90°
• Cell volume: 2596.1 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0881
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No