Information card for entry 2238696

Structure parameters

• Chemical name: Methyl 1-allyl-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate
• Formula: C13 H13 N O5 S
• Calculated formula: C13 H13 N O5 S
• SMILES: C=CCN1c2ccccc2C(=C(S1(=O)=O)C(=O)OC)O
• Title of publication: Methyl 1-allyl-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate
• Authors of publication: Shishkina, Svitlana V.; Ukrainets, Igor V.; Petrushova, Lidiya A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1698
• a: 17.8654 ± 0.0012 Å
• b: 6.9444 ± 0.0005 Å
• c: 21.1462 ± 0.0016 Å
• α: 90°
• β: 90.122 ± 0.007°
• γ: 90°
• Cell volume: 2623.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0873
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No