Information card for entry 2023155

Structure parameters

• Chemical name: 2-(1<i>H</i>-Indol-3-yl)-3-phenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one 0.438-hydrate
• Formula: C21 H15.438 N3 O1.44 S
• Calculated formula: C21 H15 N3 O1.4375 S
• Title of publication: Synthesis and crystal structures of two racemic 2-heteroaryl-3-phenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-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: Pt 7
• Pages of publication: 699 - 703
• a: 28.2424 ± 0.0004 Å
• b: 11.0307 ± 0.0001 Å
• c: 28.6936 ± 0.0004 Å
• α: 90°
• β: 111.952 ± 0.002°
• γ: 90°
• Cell volume: 8290.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No