Information card for entry 2013119

Structure parameters

• Chemical name: Ethyl 3-amino-6-phenyl-4-tolylthieno[2,3-b]pyridine-2-carboxylate
• Formula: C23 H20 N2 O2 S
• Calculated formula: C23 H20 N2 O2 S
• SMILES: s1c2nc(cc(c2c(N)c1C(=O)OCC)c1ccc(cc1)C)c1ccccc1
• Title of publication: Ethyl 3-amino-6-phenyl-4-tolylthieno[2,3-<i>b</i>]pyridine-2-carboxylate
• Authors of publication: Patel, Urmila H.; Dave, Chaitanya G.; Jotani, Mukesh M.; Shah, Hetal C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o30 - o32
• a: 9.2 ± 0.003 Å
• b: 22.465 ± 0.005 Å
• c: 9.708 ± 0.003 Å
• α: 90°
• β: 94.06 ± 0.03°
• γ: 90°
• Cell volume: 2001.4 ± 1 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: 0.126
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes