Information card for entry 2235468

Structure parameters

• Chemical name: Ethyl 2-(pyridine-4-carboxamido)-4,5,6,7-tetrahydro-1-benzothiophene- 3-carboxylate
• Formula: C17 H18 N2 O3 S
• Calculated formula: C17.004 H18.009 N2 O3 S
• Title of publication: Ethyl 2-(pyridine-4-carboxamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Authors of publication: Mukhtar, Asma; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum; Sajid, Naveed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2041
• a: 8.5604 ± 0.0006 Å
• b: 9.3481 ± 0.0007 Å
• c: 11.7443 ± 0.001 Å
• α: 105.121 ± 0.003°
• β: 99.748 ± 0.002°
• γ: 110.806 ± 0.003°
• Cell volume: 811.59 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes