Information card for entry 7131911

Structure parameters

• Formula: C17 H16 O6 S
• Calculated formula: C17 H16 O6 S
• SMILES: s1c(c2ccc3OCOc3c2)cc(C(=O)OCC)c1C(=O)OCC
• Title of publication: Iodine-catalyzed three-component annulation: Access to highly fluorescent trisubstituted thiophenes
• Authors of publication: Rajkumar, Deepan Babu; Gnanaoli, Karthiyayini; Puhazhendhi, Arulmozhi; Arunachalam, Tamilselvi; Subbiah, Nagarajan; Sridharan, Vellaisamy; Sivalingam, Soumya; Maheswari, Uma C.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 7.7764 ± 0.0002 Å
• b: 24.8373 ± 0.0006 Å
• c: 9.1903 ± 0.0003 Å
• α: 90°
• β: 113.534 ± 0.003°
• γ: 90°
• Cell volume: 1627.41 ± 0.09 ų
• Cell temperature: 296.9 K
• Ambient diffraction temperature: 296.9 K
• Number of distinct elements: 4
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No