Information card for entry 2244106

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-4-(dimethoxymethyl)-5-phenyl-1,3-thiazole
• Formula: C18 H16 Cl N O2 S
• Calculated formula: C18 H16 Cl N O2 S
• SMILES: Clc1ccc(c2sc(c(n2)C(OC)OC)c2ccccc2)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-(4-chlorophenyl)-4-(dimethoxymethyl)-5-phenyl-1,3-thiazole
• Authors of publication: Guseinov, Firudin I.; Kobrakov, Konstantin I.; Shuvalova, Elena V.; Tuzharov, Egor I.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 6.6235 ± 0.0001 Å
• b: 25.1848 ± 0.0003 Å
• c: 9.8283 ± 0.0001 Å
• α: 90°
• β: 96.504 ± 0.001°
• γ: 90°
• Cell volume: 1628.92 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes