Information card for entry 4030782

Structure parameters

• Formula: C21 H21 Br O3 S
• Calculated formula: C21 H21 Br O3 S
• SMILES: Br[C@H]1[C@@](C(=O)SC)(O[C@H]2c3ccccc3C[C@H]2[C@H]1c1ccccc1)OC
• 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: 11.1601 ± 0.0007 Å
• b: 11.3394 ± 0.0007 Å
• c: 14.8359 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No