Information card for entry 2241538

Structure parameters

• Chemical name: Ethyl 3-amino-6-methyl-2-[(4-methylphenyl)carbamoyl]-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-5-carboxylate monohydrate
• Formula: C27 H27 N3 O4 S
• Calculated formula: C27 H27 N3 O4 S
• SMILES: s1c(C(=O)Nc2ccc(cc2)C)c(N)c2c1nc(C)c(c2/C=C/c1ccccc1)C(=O)OCC.O
• Title of publication: Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methylphenyl)carbamoyl]-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-5-carboxylate monohydrate
• Authors of publication: Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 297 - 299
• a: 31.083 ± 0.003 Å
• b: 12.0766 ± 0.001 Å
• c: 14.7678 ± 0.0012 Å
• α: 90°
• β: 109.446 ± 0.001°
• γ: 90°
• Cell volume: 5227.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes