Information card for entry 2234695

Structure parameters

• Chemical name: 2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-3-yl]-<i>N</i>- [8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide ethanol disolvate
• Formula: C32 H39 Br N4 O5 S2
• Calculated formula: C32 H39 Br N4 O5 S2
• SMILES: O=C(NN1C(=O)C(S[C@@]21CC[C@H](CC2)c1ccc(cc1)O)C)Cc1csc2n1cc(n2)c1ccc(cc1)Br.CCO.CCO.O=C(NN1C(=O)C(S[C@]21CC[C@@H](CC2)c1ccc(cc1)O)C)Cc1csc2n1cc(n2)c1ccc(cc1)Br.CCO.CCO
• Title of publication: 2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-3-yl]-<i>N</i>-[8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide ethanol disolvate
• Authors of publication: Akkurt, Mehmet; Gürsoy, Elif; Güzeldemirci, Nuray Ulusoy; Türktekin-Çelikesir, Sevim; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1505 - o1506
• a: 14.9549 ± 0.0015 Å
• b: 13.2642 ± 0.0011 Å
• c: 17.9393 ± 0.0017 Å
• α: 90°
• β: 109.015 ± 0.003°
• γ: 90°
• Cell volume: 3364.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1708
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes