Information card for entry 4035004

Structure parameters

• Formula: C14 H13 N O3 S
• Calculated formula: C14 H13 N O3 S
• SMILES: c1(c2ccccc2ccc1)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: 19.3968 ± 0.0009 Å
• b: 6.3516 ± 0.0003 Å
• c: 10.0741 ± 0.0005 Å
• α: 90°
• β: 91.1632 ± 0.0019°
• γ: 90°
• Cell volume: 1240.88 ± 0.1 ų
• Cell temperature: 100.1 ± 0.1 K
• Ambient diffraction temperature: 100.1 ± 0.1 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: 0.0385
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No