Information card for entry 2218914

Structure parameters

• Chemical name: Methyl 4-ethoxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Formula: C13 H15 N O5 S
• Calculated formula: C13 H15 N O5 S
• SMILES: N1(C)S(=O)(=O)c2ccccc2C(=C1C(=O)OC)OCC
• Title of publication: Methyl 4-ethoxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Authors of publication: Zia-ur-Rehman, Muhammad; Choudary, Jamil Anwar; Elsegood, Mark R. J.; Akbar, Noshin; Latif Siddiqui, Hamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1508
• a: 7.981 ± 0.0004 Å
• b: 8.1215 ± 0.0004 Å
• c: 10.8173 ± 0.0006 Å
• α: 89.4783 ± 0.0007°
• β: 79.5124 ± 0.0008°
• γ: 79.3434 ± 0.0007°
• Cell volume: 677.33 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes