Information card for entry 2235084

Structure parameters

• Chemical name: Methyl 2-butyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate
• Formula: C14 H17 N O5 S
• Calculated formula: C14 H17 N O5 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)CCCC
• Title of publication: Methyl 2-butyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate
• Authors of publication: Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Ahmed, Waseem; Asiri, Abdullah M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1663
• a: 25.173 ± 0.007 Å
• b: 9.28 ± 0.002 Å
• c: 12.531 ± 0.003 Å
• α: 90°
• β: 91.741 ± 0.003°
• γ: 90°
• Cell volume: 2926 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes