Information card for entry 4033494

Structure parameters

• Formula: C28 H31 N O3 S
• Calculated formula: C28 H31 N O3 S
• SMILES: c1(c(cc2ccc3cc(cc4ccc1c2c34)C(C)(C)C)C(C)(C)C)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: 8.6888 ± 0.0002 Å
• b: 8.722 ± 0.0002 Å
• c: 16.7794 ± 0.0004 Å
• α: 88.443 ± 0.002°
• β: 80.206 ± 0.002°
• γ: 70.222 ± 0.002°
• Cell volume: 1178.52 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No