Information card for entry 4033491

Structure parameters

• Formula: C24 H17 N O3 S
• Calculated formula: C24 H17 N O3 S
• SMILES: c1(ccc2c3cccc4cccc(c5cccc1c25)c34)C(NC(=O)OCC)=S=O
• Title of publication: Polycyclic Aromatic N-Ethoxycarbonyl Thioamide S-Oxides and Their Triflic Acid Promoted Cyclization to Fluorescent Thiophene Imine-Fused Arenes.
• Authors of publication: Witalewska, Marzena; Wrona-Piotrowicz, Anna; Makal, Anna; Zakrzewski, Janusz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1933 - 1939
• a: 28.823 ± 0.003 Å
• b: 6.1859 ± 0.0006 Å
• c: 10.1655 ± 0.001 Å
• α: 90°
• β: 98.975 ± 0.011°
• γ: 90°
• Cell volume: 1790.3 ± 0.3 ų
• Cell temperature: 198 ± 130 K
• Ambient diffraction temperature: 198 ± 130 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: 0.1061
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No