Information card for entry 2205931

Structure parameters

• Chemical name: 5-(4-Methoxyphenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazol-3-yl benzoate
• Formula: C18 H15 N O3 S2
• Calculated formula: C18 H15 N O3 S2
• SMILES: C1(=S)N(C(=C(S1)c1ccc(cc1)OC)C)OC(=O)c1ccccc1
• Title of publication: 5-(4-Methoxyphenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazol-3-yl benzoate at 100K
• Authors of publication: Hartung, Jens; Altermann, Sabine; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1738 - o1740
• a: 7.3037 ± 0.0005 Å
• b: 15.287 ± 0.001 Å
• c: 14.985 ± 0.001 Å
• α: 90°
• β: 92.735 ± 0.007°
• γ: 90°
• Cell volume: 1671.19 ± 0.19 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: 0.0474
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes