Information card for entry 2232739

Structure parameters

• Chemical name: Methyl 4-hydroxy-1,1-dioxo-2-(2-phenylethyl)-2<i>H</i>-1λ^6^,2-benzothiazine-3-carboxylate
• Formula: C18 H17 N O5 S
• Calculated formula: C18 H17 N O5 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)CCc1ccccc1
• Title of publication: Methyl 4-hydroxy-1,1-dioxo-2-(2-phenylethyl)-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: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3445
• a: 9.018 ± 0.002 Å
• b: 19.026 ± 0.004 Å
• c: 10.193 ± 0.002 Å
• α: 90°
• β: 106.441 ± 0.003°
• γ: 90°
• Cell volume: 1677.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes