Information card for entry 2228186

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5-dodecyloxy-1,3-thiazole
• Formula: C21 H30 Br N O S
• Calculated formula: C21 H30 Br N O S
• SMILES: c1(ccc(cc1)Br)c1ncc(OCCCCCCCCCCCC)s1
• Title of publication: 2-(4-Bromophenyl)-5-dodecyloxy-1,3-thiazole
• Authors of publication: Gallardo, Hugo; Santos, Deise M. P. O.; Bortoluzzi, Adailton J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2365
• a: 5.507 ± 0.001 Å
• b: 46.999 ± 0.006 Å
• c: 8.326 ± 0.001 Å
• α: 90°
• β: 99.68 ± 0.01°
• γ: 90°
• Cell volume: 2124.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2686
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes