Information card for entry 4030779

Structure parameters

• Formula: C19 H16 Cl2 O2 S
• Calculated formula: C19 H16 Cl2 O2 S
• SMILES: c1(ccc(cc1Cl)Cl)[C@@H]1C=C(C(=O)SC)O[C@@H](C1)c1ccccc1.c1(ccc(cc1Cl)Cl)[C@H]1C=C(C(=O)SC)O[C@H](C1)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: 11.8651 ± 0.0008 Å
• b: 17.8961 ± 0.0012 Å
• c: 8.7169 ± 0.0005 Å
• α: 90°
• β: 103.874 ± 0.003°
• γ: 90°
• Cell volume: 1796.9 ± 0.2 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: 0.0534
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No