Information card for entry 4030778

Structure parameters

• Formula: C20 H17 Br O2 S
• Calculated formula: C20 H17 Br O2 S
• SMILES: Brc1ccc(cc1)[C@@H]1[C@@H]2Cc3ccccc3[C@@H]2OC(=C1)C(=O)SC.Brc1ccc(cc1)[C@H]1[C@H]2Cc3ccccc3[C@H]2OC(=C1)C(=O)SC
• 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: 10.7739 ± 0.0006 Å
• b: 12.4913 ± 0.0008 Å
• c: 13.7969 ± 0.0008 Å
• α: 90°
• β: 105.516 ± 0.003°
• γ: 90°
• Cell volume: 1789.12 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No