Information card for entry 1548789

Structure parameters

• Chemical name: 5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-2-carbonitrile
• Formula: C18 H15 N3 O2 S
• Calculated formula: C18 H15 N3 O2 S
• SMILES: s1c(c(N)c2c(c(c(nc12)C)C(=O)C)c1ccc(OC)cc1)C#N
• Title of publication: 5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-2-carbonitrile
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.; Al-Taifi, Elham A.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: x171700
• a: 10.5214 ± 0.0004 Å
• b: 13.2896 ± 0.0006 Å
• c: 13.368 ± 0.0006 Å
• α: 107.331 ± 0.003°
• β: 109.298 ± 0.002°
• γ: 99.272 ± 0.003°
• Cell volume: 1612.66 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes