Information card for entry 7159767

Structure parameters

• Formula: C19 H14 O2 S2
• Calculated formula: C19 H14 O2 S2
• SMILES: S1C(c2c(OC)cccc2)C=CC2=C1Sc1ccccc1C2=O
• Title of publication: l-Proline-catalysed synthesis of 2-aryl-2H,5H-thiopyrano[2,3-b] thiochromen-5-ones from 4-hydroxydithiocoumarins and cinnamaldehyde derivatives
• Authors of publication: Ali, Ahmad; Faraz, Simra; Khan, Abu Taleb
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 1426 - 1433
• a: 7.6579 ± 0.001 Å
• b: 13.884 ± 0.0019 Å
• c: 14.998 ± 0.002 Å
• α: 87.216 ± 0.003°
• β: 89.61 ± 0.004°
• γ: 83.982 ± 0.003°
• Cell volume: 1584 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No