Information card for entry 2007035

Structure parameters

• Formula: C19 H19 N O4 S
• Calculated formula: C19 H19 N O4 S
• SMILES: s1c2NC(=C(C(c2cc1C(=O)OCC)c1ccccc1)C(=O)OC)C
• Title of publication: 2-Ethoxycarbonyl-5-methoxycarbonyl-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-<i>b</i>]pyridine
• Authors of publication: Duque Rodríguez, Julio; Pomés Hernández, Ramón; Diáz de Delgado, Graciela; Roque, Estela; Suárez Navarro, Margarita; Verdecia Reyes, Yamila; Ochoa Rodríguez, Estael; Pita Mieres, Beatriz; Espinosa, Remberto; Liván Alba Gutierrez
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: IUC9800002
• a: 12.673 ± 0.003 Å
• b: 11.809 ± 0.002 Å
• c: 11.921 ± 0.002 Å
• α: 90°
• β: 100.74 ± 0.03°
• γ: 90°
• Cell volume: 1752.8 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections: 0.1975
• Weighted residual factors for significantly intense reflections: 0.1771
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No