Information card for entry 4030783

Structure parameters

• Formula: C21 H21 Br O3 S
• Calculated formula: C21 H21 Br O3 S
• SMILES: Br[C@H]1[C@@H]([C@H]2[C@@H](O[C@@]1(OC)C(=O)SC)c1ccccc1C2)c1ccccc1.Br[C@@H]1[C@H]([C@@H]2[C@H](O[C@]1(OC)C(=O)SC)c1ccccc1C2)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: 25.0058 ± 0.0012 Å
• b: 13.0551 ± 0.0006 Å
• c: 12.6318 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4123.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No