Information card for entry 4033490

Structure parameters

• Formula: C28 H29 N O2 S
• Calculated formula: C28 H29 N O2 S
• 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: 29.4324 ± 0.0013 Å
• b: 26.5753 ± 0.0012 Å
• c: 6.9714 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5452.9 ± 0.5 ų
• Cell temperature: 293.59 ± 0.1 K
• Ambient diffraction temperature: 293.59 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No