Information card for entry 2022917

Structure parameters

• Common name: 2,4-Dihydro-1λ^6^,4-benzothiazine-1,1,3-trione
• Chemical name: 2<i>H</i>-Benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one 1,1-dioxide
• Formula: C8 H7 N O3 S
• Calculated formula: C8 H7 N O3 S
• Title of publication: Crystal structure, Hirshfeld surface and crystal void analysis, inter-molecular inter-action energies, DFT calculations and energy frameworks of 2<i>H</i>-benzo[<i>b</i>][1,4]thia-zin-3(4<i>H</i>)-one 1,1-dioxide.
• Authors of publication: Irrou, Ezaddine; Ait Elmachkouri, Younesse; Mazzah, Ahmed; Hökelek, Tuncer; Haoudi, Amal; Mague, Joel T.; Taha, Mohamed Labd; Sebbar, Nada Kheira
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 11
• Pages of publication: 1037 - 1043
• a: 7.2179 ± 0.0006 Å
• b: 9.5043 ± 0.0008 Å
• c: 11.9945 ± 0.0009 Å
• α: 90°
• β: 97.584 ± 0.002°
• γ: 90°
• Cell volume: 815.64 ± 0.11 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0268
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes