Information card for entry 2207993

Structure parameters

• Chemical name: Ethyl 2,1,3-benzothiadiazole-5-carboxylate
• Formula: C9 H8 N2 O2 S
• Calculated formula: C9 H8 N2 O2 S
• SMILES: s1nc2c(n1)ccc(C(=O)OCC)c2
• Title of publication: Ethyl 2,1,3-benzothiadiazole-5-carboxylate
• Authors of publication: Xue-Mei Li; Li-Ping Du; Jun Yang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o568 - o569
• a: 7.3545 ± 0.0006 Å
• b: 15.0337 ± 0.0012 Å
• c: 8.7923 ± 0.0007 Å
• α: 90°
• β: 104.467 ± 0.001°
• γ: 90°
• Cell volume: 941.3 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes