Information card for entry 4035002

Structure parameters

• Formula: C20 H15 N O3 S
• Calculated formula: C20 H15 N O3 S
• SMILES: S(=O)=C(c1c2c3c4c(cc2)cccc4ccc3cc1)NC(=O)OCC
• 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: 10.2333 ± 0.0003 Å
• b: 11.2199 ± 0.0003 Å
• c: 29.166 ± 0.0008 Å
• α: 90°
• β: 99.33 ± 0.002°
• γ: 90°
• Cell volume: 3304.44 ± 0.16 ų
• Cell temperature: 150.11 ± 0.1 K
• Ambient diffraction temperature: 150.11 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No