Information card for entry 2241883

Structure parameters

• Chemical name: Methyl 1-allyl-4-methyl-1<i>H</i>-benzo[<i>c</i>][1,2]thiazine-3-carboxylate 2,2-dioxide
• Formula: C14 H15 N O4 S
• Calculated formula: C14 H15 N O4 S
• SMILES: S1(=O)(=O)N(c2ccccc2C(=C1C(=O)OC)C)CC=C
• Title of publication: Crystal structure of methyl 1-allyl-4-methyl-1<i>H</i>-benzo[<i>c</i>][1,2]thiazine-3-carboxylate 2,2-dioxide
• Authors of publication: Azotla-Cruz, Liliana; Shishkina, Svitlana; Ukrainets, Igor; Lijanova, Irina; Likhanova, Natalya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1574 - 1576
• a: 10.197 ± 0.0007 Å
• b: 18.6174 ± 0.0012 Å
• c: 7.5136 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1426.39 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes