Information card for entry 2234969

Structure parameters

• Chemical name: 3-Amino-<i>N</i>-benzyl-6-(4-fluorophenyl)thieno[2,3-<i>b</i>]pyridine-2- carboxamide
• Formula: C21 H16 F N3 O S
• Calculated formula: C21 H16 F N3 O S
• SMILES: Fc1ccc(cc1)c1ccc2c(n1)sc(c2N)C(=O)NCc1ccccc1
• Title of publication: 3-Amino-<i>N</i>-benzyl-6-(4-fluorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide
• Authors of publication: Zhao, Jin-Ni; Yang, Sheng-Yong; Yang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1823
• a: 18.9008 ± 0.0007 Å
• b: 9.9828 ± 0.0004 Å
• c: 9.5924 ± 0.0004 Å
• α: 90°
• β: 102.224 ± 0.004°
• γ: 90°
• Cell volume: 1768.89 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes