Information card for entry 2243596

Structure parameters

• Chemical name: Methyl 5-chloro-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate
• Formula: C10 H8 Cl N O5 S
• Calculated formula: C10 H8 Cl N O5 S
• SMILES: Clc1cccc2NS(=O)(=O)C(=C(O)c12)C(=O)OC
• Title of publication: Methyl 5-chloro-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate: structure and Hirshfeld surface analysis
• Authors of publication: Shishkina, Svitlana V.; Petrushova, Lidiya A.; Burian, Kateryna O.; Fedosov, Andrii I.; Ukrainets, Igor V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1657 - 1660
• a: 11.153 ± 0.003 Å
• b: 6.8926 ± 0.0015 Å
• c: 14.6 ± 0.003 Å
• α: 90°
• β: 97.528 ± 0.005°
• γ: 90°
• Cell volume: 1112.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes