Information card for entry 2235474

Structure parameters

• Chemical name: Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• Formula: C9 H13 N O2 S
• Calculated formula: C9 H13 N O2 S
• SMILES: CCOC(=O)c1c(N)sc(c1C)C
• Title of publication: Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• Authors of publication: Ghorab, Mostafa M.; Al-Said, Mansour S.; Ghabbour, Hazem A.; Chia, Tze Shyang; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2111
• a: 7.9487 ± 0.0002 Å
• b: 9.8939 ± 0.0003 Å
• c: 13.4348 ± 0.0004 Å
• α: 90°
• β: 106.143 ± 0.002°
• γ: 90°
• Cell volume: 1014.9 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes