Information card for entry 2023154

Structure parameters

• Chemical name: 3-Phenyl-2-(thiophen-3-yl)-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one
• Formula: C17 H12 N2 O S2
• Calculated formula: C17 H12 N2 O S2
• Title of publication: Synthesis and crystal structures of two racemic 2-heteroaryl-3-phenyl-2,3-dihydro-4H-pyrido[3,2-e][1,3]thiazin-4-ones
• Authors of publication: Yennawar, Hemant P.; Mal, Tapas K.; Olsen, Mark A.; Lagalante, Anthony F.; Louca, Evelyn M.; Gavalis, Aloura D.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 7
• a: 9.22549 ± 0.0001 Å
• b: 20.8037 ± 0.0002 Å
• c: 15.87594 ± 0.00019 Å
• α: 90°
• β: 92.7309 ± 0.0011°
• γ: 90°
• Cell volume: 3043.52 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No