Information card for entry 4037235

Structure parameters

• Formula: C19 H14 O2 S3
• Calculated formula: C19 H14 O2 S3
• SMILES: C(=C1/SC(=C(S1)SC)C(=O)c1ccccc1)\C(=O)c1ccccc1
• Title of publication: Switching Selectivity of α-Enolic Dithioesters: One Pot Access to Functionalized 1,2- and 1,3-Dithioles.
• Authors of publication: Koley, Suvajit; Chanda, Tanmoy; Samai, Subhasis; Singh, Maya Shankar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11594 - 11602
• a: 12.232 ± 0.005 Å
• b: 8.022 ± 0.005 Å
• c: 35.84 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3517 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2886
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No