Information card for entry 2202062

Structure parameters

• Chemical name: 2,5-diethoxycarbonyl-6-methyl-4-phenylthieno[2,3-b]pyridine
• Formula: C20 H19 N O4 S
• Calculated formula: C20 H19 N O4 S
• SMILES: CCOC(=O)c1sc2c(c1)c(c1ccccc1)c(c(n2)C)C(=O)OCC
• Title of publication: 2,5-Diethoxycarbonyl-6-methyl-4-phenylthieno[2,3-<i>b</i>]pyridine
• Authors of publication: Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Salfrán, Esperanza; Suárez Navarro, Margarita; Ochoa Rodríguez, Estael; Verdecia Reyes, Yamila
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o321 - o323
• a: 7.7809 ± 0.0004 Å
• b: 9.8572 ± 0.0004 Å
• c: 24.548 ± 0.001 Å
• α: 90°
• β: 97.222 ± 0.005°
• γ: 90°
• Cell volume: 1867.84 ± 0.15 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes