Information card for entry 2208035

Structure parameters

• Chemical name: Ethyl 1-(1,2,3-benzothiadiazole-7-carbonyl)piperidine-4-carboxylate
• Formula: C15 H17 N3 O3 S
• Calculated formula: C15 H17 N3 O3 S
• SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cccc2c1snn2
• Title of publication: Ethyl 1-(1,2,3-benzothiadiazol-7-ylcarbonyl)piperidine-4-carboxylate
• Authors of publication: Jian-Zhuang Zhao; Li-Li Bao; Zhi-Jin Fan; Hai-Bin Song; Xiu-Feng Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o628 - o629
• a: 15.465 ± 0.003 Å
• b: 12.284 ± 0.002 Å
• c: 8.1513 ± 0.0015 Å
• α: 90°
• β: 96.094 ± 0.003°
• γ: 90°
• Cell volume: 1539.8 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes