Information card for entry 2243196

Structure parameters

• Chemical name: Methyl 4-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate
• Formula: C11 H11 N O4 S
• Calculated formula: C11 H11 N O4 S
• SMILES: S1(=O)(=O)Nc2ccccc2C(=C1C(=O)OC)C
• Title of publication: Molecular and crystal structure of methyl 4-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate
• Authors of publication: Shishkina, Svitlana; Ukrainets, Igor; Hamza, Ganna; Grinevich, Lina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1299 - 1301
• a: 7.8367 ± 0.0003 Å
• b: 9.6842 ± 0.0004 Å
• c: 7.5006 ± 0.0004 Å
• α: 90°
• β: 93.468 ± 0.004°
• γ: 90°
• Cell volume: 568.19 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes