Information card for entry 2236440

Structure parameters

• Chemical name: Propan-2-yl 2-(1,1,3-trioxo-2,3-dihydro-1λ^6^,2-benzothiazol-2-yl)acetate
• Formula: C12 H13 N O5 S
• Calculated formula: C12 H13 N O5 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)OC(C)C
• Title of publication: Propan-2-yl 2-(1,1,3-trioxo-2,3-dihydro-1λ^6^,2-benzothiazol-2-yl)acetate
• Authors of publication: Zia-ur-Rehman, Muhammad; Shahid, Bilal; Siddiqui, Hamid Latif; Ahmad, Tanveer; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2761
• a: 8.0922 ± 0.0003 Å
• b: 9.2314 ± 0.0004 Å
• c: 17.7414 ± 0.0008 Å
• α: 90°
• β: 100.075 ± 0.002°
• γ: 90°
• Cell volume: 1304.89 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes