Information card for entry 4033495

Structure parameters

• Formula: C15 H13 N O3 S
• Calculated formula: C15 H13 N O3 S
• SMILES: c12c3c(c(ccc3ccc1)OC)/C(=N/C(=O)OCC)S2
• 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: 7.3734 ± 0.0004 Å
• b: 12.7312 ± 0.0006 Å
• c: 14.7746 ± 0.0007 Å
• α: 80.569 ± 0.004°
• β: 80.605 ± 0.004°
• γ: 84.52 ± 0.004°
• Cell volume: 1346.45 ± 0.12 ų
• Cell temperature: 295 ± 5 K
• Ambient diffraction temperature: 295 ± 5 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No