Information card for entry 4025162

Structure parameters

• Chemical name: Ethyl 4-(4-chlorobenzoyl)-2,7-di(4-methylphenyl)-5,5-dioxo- 2,3,4,5,6,7-hexahydro-5-thieno[3,2-c]thiopyran-6-carboxylate
• Formula: C31 H29 Cl O5 S2
• Calculated formula: C31 H29 Cl O5 S2
• SMILES: S1(=O)(=O)[C@H]([C@@H](C2=C([C@@H]1C(=O)c1ccc(Cl)cc1)C[C@@H](S2)c1ccc(C)cc1)c1ccc(cc1)C)C(=O)OCC.S1(=O)(=O)[C@@H]([C@H](C2=C([C@H]1C(=O)c1ccc(Cl)cc1)C[C@H](S2)c1ccc(C)cc1)c1ccc(cc1)C)C(=O)OCC
• 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: 10.937 Å
• b: 12.082 Å
• c: 12.285 Å
• α: 107.01°
• β: 91.64°
• γ: 108.81°
• Cell volume: 1455.81 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: 0.071
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No