Information card for entry 2020531

Structure parameters

• Chemical name: <i>N</i>-Benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ6,1-benzothiazine-3-carboxamide
• Formula: C17 H16 N2 O4 S
• Calculated formula: C17 H16 N2 O4 S
• SMILES: S1(=O)(=O)N(c2ccccc2C(=C1C(=O)NCc1ccccc1)O)C
• Title of publication: Two pseudo-enantiomeric forms of <i>N</i>-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide and their analgesic properties
• Authors of publication: Ukrainets, Igor V.; Shishkina, Svitlana V.; Baumer, Vyacheslav N.; Gorokhova, Olga V.; Petrushova, Lidiya A.; Sim, Galina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 411 - 415
• a: 5.4469 ± 0.0003 Å
• b: 15.8455 ± 0.001 Å
• c: 18.2412 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1574.38 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8353
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes