Information card for entry 2234949

Structure parameters

• Chemical name: Methyl 2-(but-3-enyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazine-3-carboxylate
• Formula: C14 H15 N O5 S
• Calculated formula: C14 H15 N O5 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)CCC=C
• Title of publication: Methyl 2-(but-3-enyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazine-3-carboxylate
• Authors of publication: Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Danish, Muhammad; Holman, K. Travis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1926
• a: 25.265 ± 0.008 Å
• b: 8.929 ± 0.003 Å
• c: 12.584 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2838.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes