Information card for entry 4030784

Structure parameters

• Formula: C20 H21 Br O3 S
• Calculated formula: C20 H21 Br O3 S
• SMILES: Br[C@H]1[C@H](C[C@@H](c2ccccc2)O[C@]1(C(=O)SC)OC)c1ccccc1.Br[C@@H]1[C@@H](C[C@H](c2ccccc2)O[C@@]1(C(=O)SC)OC)c1ccccc1
• Title of publication: ZnI2-Catalyzed Diastereoselective [4 + 2] Cycloadditions of β,γ-Unsaturated α-Ketothioesters with Olefins.
• Authors of publication: Mal, Kanchan; Das, Supriya; Maiti, Nakul C.; Natarajan, Ramalingam; Das, Indrajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 2972 - 2988
• a: 7.9027 ± 0.0006 Å
• b: 8.5524 ± 0.0007 Å
• c: 28.369 ± 0.002 Å
• α: 90°
• β: 96.068 ± 0.005°
• γ: 90°
• Cell volume: 1906.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0899
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No