Information card for entry 2236220

Structure parameters

• Chemical name: Methyl 3-[(1,1-dioxo-1λ^6^,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2- carboxylate
• Formula: C13 H9 N3 O6 S2
• Calculated formula: C13 H9 N3 O6 S2
• SMILES: S1(=O)(=O)N=C(Nc2cc(sc2C(=O)OC)N(=O)=O)c2c1cccc2
• Title of publication: Methyl 3-[(1,1-dioxo-1λ^6^,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2-carboxylate
• Authors of publication: Rode, Haridas B.; Chojnacki, Jarosław; Otto, Hans-Hartwig
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2951 - o2952
• a: 8.4462 ± 0.0007 Å
• b: 12.5495 ± 0.0011 Å
• c: 15.2557 ± 0.0014 Å
• α: 100.754 ± 0.007°
• β: 96.956 ± 0.007°
• γ: 105.287 ± 0.007°
• Cell volume: 1507.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes