Information card for entry 2224417

Structure parameters

• Chemical name: Ethyl 2-(3,3-dibutylthioureido)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene- 3-carboxylate
• Formula: C20 H32 N2 O2 S2
• Calculated formula: C20 H32 N2 O2 S2
• SMILES: CCCCN(C(=S)Nc1sc2c(c1C(=O)OCC)CCCC2)CCCC
• Title of publication: Ethyl 2-(3,3-dibutylthioureido)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carboxylate
• Authors of publication: Wang, Hong-Mei; Xu, Jing; Zeng, Xiao-Hua; Tian, Jia-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3094 - o3095
• a: 10.9311 ± 0.0011 Å
• b: 21.715 ± 0.003 Å
• c: 9.6841 ± 0.0003 Å
• α: 90°
• β: 107.711 ± 0.012°
• γ: 90°
• Cell volume: 2189.8 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No