Information card for entry 1544191

Structure parameters

• Chemical name: Ethyl 3-amino-2-carbamoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-5-carboxylate dimethyl sulfoxide monosolvate
• Formula: C21 H25 N3 O5 S2
• Calculated formula: C21 H25 N3 O5 S2
• SMILES: C(=O)(c1c(c2c(nc(c(c2c2ccc(cc2)OC)C(=O)OCC)C)s1)N)N.CS(C)=O
• Title of publication: Ethyl 3-amino-2-carbamoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-5-carboxylate dimethyl sulfoxide monosolvate
• Authors of publication: Bakhite, Etify A.; Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161474
• a: 9.995 ± 0.0007 Å
• b: 10.1492 ± 0.0005 Å
• c: 11.262 ± 0.0008 Å
• α: 90.656 ± 0.005°
• β: 92.291 ± 0.005°
• γ: 101.925 ± 0.005°
• Cell volume: 1116.66 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes