Information card for entry 2022853

Structure parameters

• Chemical name: 1-(2-Amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
• Formula: C6 H8 N2 O S
• Calculated formula: C6 H8 N2 O S
• SMILES: c1(c(C(=O)C)sc(n1)N)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
• Authors of publication: Huseynov, Elnur Z.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Rzayev, Rovnag M.; Asadov, Khammed A.; Maharramov, Abel M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 6.7445 ± 0.0015 Å
• b: 13.498 ± 0.003 Å
• c: 8.01 ± 0.002 Å
• α: 90°
• β: 94.421 ± 0.007°
• γ: 90°
• Cell volume: 727 ± 0.3 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: 0.1025
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes