Information card for entry 2224863

Structure parameters

• Chemical name: Methyl 2-methyl-4-(oxiran-2-ylmethoxy)-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Formula: C14 H15 N O6 S
• Calculated formula: C14 H15 N O6 S
• SMILES: COC(=O)C1=C(OCC2CO2)c2ccccc2S(=O)(=O)N1C
• Title of publication: Methyl 2-methyl-4-(oxiran-2-ylmethoxy)-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Authors of publication: Ahmad, Matloob; Siddiqui, Hamid Latif; Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; Weaver, George W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o333
• a: 7.2007 ± 0.0003 Å
• b: 12.8435 ± 0.0006 Å
• c: 15.782 ± 0.0007 Å
• α: 90°
• β: 96.525 ± 0.0007°
• γ: 90°
• Cell volume: 1450.1 ± 0.11 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes