Information card for entry 7204315

Structure parameters

• Chemical name: ethyl 2-[5-ethoxycarbonyl-2-(1-pyrrolo)thiazol-4-yl]-2-iminoethanoate
• Formula: C14 H15 N3 O4 S
• Calculated formula: C14 H15 N3 O4 S
• SMILES: s1c(c(nc1n1cccc1)C(=N)C(=O)OCC)C(=O)OCC
• Title of publication: Facile synthesis of 2-substituted ethyl 2-(2-amino-5-ethoxycarbonylthiazol-4-yl)ethanoates
• Authors of publication: Diana Bričkutė; Frank A. Sløk; Christian Rømming; Algirdas Šačkus
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 652 - 656
• a: 7.7843 ± 0.0011 Å
• b: 15.848 ± 0.002 Å
• c: 13.0532 ± 0.0018 Å
• α: 90°
• β: 103.416 ± 0.004°
• γ: 90°
• Cell volume: 1566.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No