Information card for entry 2230811

Structure parameters

• Chemical name: Methyl 2-benzyl-4-hydroxy-1,1-dioxo-1,2,3,4-tetrahydro-1λ^6^,2-benzothiazine-3-carboxylate
• Formula: C17 H15 N O5 S
• Calculated formula: C17 H15 N O5 S
• SMILES: S1(=O)(=O)c2ccccc2C(=C(N1Cc1ccccc1)C(=O)OC)O
• Title of publication: Methyl 2-benzyl-4-hydroxy-1,1-dioxo-1,2,3,4-tetrahydro-1λ^6^,2-benzothiazine-3-carboxylate
• Authors of publication: Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Shafiq, Muhammad; Asiri, Abdullah M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1588 - o1589
• a: 9.492 ± 0.0015 Å
• b: 10.9607 ± 0.0017 Å
• c: 15.05 ± 0.002 Å
• α: 90°
• β: 99.758 ± 0.002°
• γ: 90°
• Cell volume: 1543.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes