Information card for entry 2108927

Structure parameters

• Formula: C19 H18 N2 O5 S
• Calculated formula: C19 H18 N2 O5 S
• SMILES: S1(=O)(=O)N(c2ccccc2C(=C1C(=O)Nc1ccc(OC)cc1)O)CC=C
• Title of publication: 1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity
• Authors of publication: Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• a: 7.2868 ± 0.0004 Å
• b: 10.6462 ± 0.0005 Å
• c: 11.5637 ± 0.0006 Å
• α: 87.896 ± 0.004°
• β: 76.578 ± 0.004°
• γ: 87.155 ± 0.004°
• Cell volume: 871.2 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes