Information card for entry 1542541

Structure parameters

• Chemical name: Diethyl 3-amino-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylate
• Formula: C22 H22 N2 O4 S
• Calculated formula: C22 H22 N2 O4 S
• SMILES: s1c2nc(c(c(/C=C/c3ccccc3)c2c(N)c1C(=O)OCC)C(=O)OCC)C
• Title of publication: Diethyl 3-amino-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylate
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160270
• a: 5.6473 ± 0.0002 Å
• b: 26.7798 ± 0.0009 Å
• c: 13.3219 ± 0.0004 Å
• α: 90°
• β: 99.743 ± 0.002°
• γ: 90°
• Cell volume: 1985.66 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes