Information card for entry 7112209

Structure parameters

• Formula: C22 H22 O6 S
• Calculated formula: C22 H22 O6 S
• SMILES: S1[C@H]([C@@H](C(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)[C@@H](O)C1)c1ccccc1.S1[C@@H]([C@H](C(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)[C@H](O)C1)c1ccccc1
• Title of publication: [3+3] Annulation of donor-acceptor cyclopropanes with mercaptoacetaldehyde: application to the synthesis of tetrasubstituted thiophenes
• Authors of publication: Gopal Sathishkannan; Kannupal Srinivasan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4062
• a: 7.107 ± 0.003 Å
• b: 8.543 ± 0.003 Å
• c: 34.204 ± 0.008 Å
• α: 90°
• β: 95.99 ± 0.02°
• γ: 90°
• Cell volume: 2065.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No