Information card for entry 2311169

Structure parameters

• Chemical name: Ethyl 3-amino-5-anilino-4-cyanothiophene-2-carboxylate
• Formula: C14 H13 N3 O2 S
• Calculated formula: C14 H13 N3 O2 S
• SMILES: s1c(Nc2ccccc2)c(c(N)c1C(=O)OCC)C#N
• Title of publication: Ethyl 3-amino-5-anilino-4-cyano-thio-phene-2-carboxyl-ate.
• Authors of publication: El-Saghier, Ahmed M M; Akkurt, Mehmet; Mohamed, Shaaban K.; Horton, Peter N.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 8
• Pages of publication: o1244 - 5
• a: 8.6121 ± 0.0015 Å
• b: 10.6579 ± 0.0015 Å
• c: 14.328 ± 0.003 Å
• α: 90°
• β: 92.58 ± 0.003°
• γ: 90°
• Cell volume: 1313.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No