Information card for entry 2202069

Structure parameters

• Chemical name: 6-Methyl-4-phenylthieno[2,3-b]pyridine-2,5-dicarboxylic acid
• Formula: C16 H11 N O4 S
• Calculated formula: C16 H11 N O4 S
• SMILES: s1c(cc2c(c(c(nc12)C)C(=O)O)c1ccccc1)C(=O)O
• Title of publication: 6-Methyl-4-phenylthieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylic acid
• Authors of publication: Héctor Novoa de Armas; Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Margarita Suárez Navarro; Esperanza Salfrán Solano; Yamila Verdecia Reyes; Estael Ochoa Rodríguez
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o450 - o452
• a: 13.3208 ± 0.0005 Å
• b: 12.5015 ± 0.0004 Å
• c: 8.9448 ± 0.0004 Å
• α: 90°
• β: 102.859 ± 0.003°
• γ: 90°
• Cell volume: 1452.22 ± 0.1 ų
• Cell temperature: 293 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: 0.0981
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections: 1.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes