Information card for entry 2225774

Structure parameters

• Chemical name: methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetate
• Formula: C10 H9 N O5 S
• Calculated formula: C10 H9 N O5 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)OC
• Title of publication: Methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetate: a monoclinic polymorph
• Authors of publication: Zia-ur-Rehman, Muhammad; Arshad, Muhammad Nadeem; Mubarak, Shafaq; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1028
• a: 8.9418 ± 0.0004 Å
• b: 12.7595 ± 0.0006 Å
• c: 10.3145 ± 0.0005 Å
• α: 90°
• β: 107.3 ± 0.001°
• γ: 90°
• Cell volume: 1123.57 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes